1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)

C99H127BrN10O24U8V8-8 — CID 158875801

IUPAC1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)
SMILESC#C[CH-]O.C#C[CH-]OC.COC(=O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.COC(=O)c1ccc(CCN2NCCC2=O)cc1.CO[CH-]C#CCBr.CO[CH-]C#CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.CO[CH-]C#CCO.CO[CH-]CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.O=C(O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.[U].[U].[U].[U].[U].[U].[U].[U].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/C18H25N2O4.C18H21N2O4.C17H23N2O4.C16H21N2O4.C13H16N2O3.C5H6BrO.C5H7O2.C4H5O.C3H3O.8U.8V/c2*1-23-14-4-3-11-19-12-10-17(21)20(19)13-9-15-5-7-16(8-6-15)18(22)24-2;1-23-17(22)15-6-4-14(5-7-15)8-12-19-16(21)9-11-18(19)10-2-3-13-20;19-12-2-1-9-17-10-8-15(20)18(17)11-7-13-3-5-14(6-4-13)16(21)22;1-18-13(17)11-4-2-10(3-5-11)7-9-15-12(16)6-8-14-15;2*1-7-5-3-2-4-6;1-3-4-5-2;1-2-3-4;;;;;;;;;;;;;;;;/h5-8,14H,3-4,9-13H2,1-2H3;5-8,14H,9-13H2,1-2H3;4-7,13,20H,2-3,8-12H2,1H3;3-6,12,19H,1-2,7-11H2,(H,21,22);2-5,14H,6-9H2,1H3;5H,4H2,1H3;5-6H,4H2,1H3;1,4H,2H3;1,3-4H;;;;;;;;;;;;;;;;/q4*-1;;4*-1;;;;;;;;;;;;;;;;
InChIKeyFSPIRWJBNRDSKC-UHFFFAOYSA-N
MW4232.84 g/mol
LogP9.10
Rot. Bonds38

About 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)

1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) (PubChem CID 158875801) has the molecular formula C99H127BrN10O24U8V8-8 and a molecular weight of 4232.84 g/mol. Its IUPAC name is 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium).

Molecular Properties

Compound Name1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)
PubChem CID158875801
Molecular FormulaC99H127BrN10O24U8V8-8
Molecular Weight4232.84 g/mol
Exact Mass4230.78
IUPAC Name1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)
SMILESC#C[CH-]O.C#C[CH-]OC.COC(=O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.COC(=O)c1ccc(CCN2NCCC2=O)cc1.CO[CH-]C#CCBr.CO[CH-]C#CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.CO[CH-]C#CCO.CO[CH-]CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.O=C(O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.[U].[U].[U].[U].[U].[U].[U].[U].[V].[V].[V].[V].[V].[V].[V].[V]
InChIInChI=1S/C18H25N2O4.C18H21N2O4.C17H23N2O4.C16H21N2O4.C13H16N2O3.C5H6BrO.C5H7O2.C4H5O.C3H3O.8U.8V/c2*1-23-14-4-3-11-19-12-10-17(21)20(19)13-9-15-5-7-16(8-6-15)18(22)24-2;1-23-17(22)15-6-4-14(5-7-15)8-12-19-16(21)9-11-18(19)10-2-3-13-20;19-12-2-1-9-17-10-8-15(20)18(17)11-7-13-3-5-14(6-4-13)16(21)22;1-18-13(17)11-4-2-10(3-5-11)7-9-15-12(16)6-8-14-15;2*1-7-5-3-2-4-6;1-3-4-5-2;1-2-3-4;;;;;;;;;;;;;;;;/h5-8,14H,3-4,9-13H2,1-2H3;5-8,14H,9-13H2,1-2H3;4-7,13,20H,2-3,8-12H2,1H3;3-6,12,19H,1-2,7-11H2,(H,21,22);2-5,14H,6-9H2,1H3;5H,4H2,1H3;5-6H,4H2,1H3;1,4H,2H3;1,3-4H;;;;;;;;;;;;;;;;/q4*-1;;4*-1;;;;;;;;;;;;;;;;
InChIKeyFSPIRWJBNRDSKC-UHFFFAOYSA-N
XLogP9.10
TPSA396.11 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004232.84
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)?
The IUPAC name of 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) (CID 158875801) is 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium).
What is the SMILES notation for 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)?
The canonical SMILES for 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) is C#C[CH-]O.C#C[CH-]OC.COC(=O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.COC(=O)c1ccc(CCN2NCCC2=O)cc1.CO[CH-]C#CCBr.CO[CH-]C#CCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.CO[CH-]C#CCO.CO[CH-]CCCN1CCC(=O)N1CCc1ccc(C(=O)OC)cc1.O=C(O)c1ccc(CCN2C(=O)CCN2CCC[CH-]O)cc1.[U].[U].[U].[U].[U].[U].[U].[U].[V].[V].[V].[V].[V].[V].[V].[V].
What is the InChIKey of 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)?
The InChIKey is FSPIRWJBNRDSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O4.C18H21N2O4.C17H23N2O4.C16H21N2O4.C13H16N2O3.C5H6BrO.C5H7O2.C4H5O.C3H3O.8U.8V/c2*1-23-14-4-3-11-19-12-10-17(21)20(19)13-9-15-5-7-16(8-6-15)18(22)24-2;1-23-17(22)15-6-4-14(5-7-15)8-12-19-16(21)9-11-18(19)10-2-3-13-20;19-12-2-1-9-17-10-8-15(20)18(17)11-7-13-3-5-14(6-4-13)16(21)22;1-18-13(17)11-4-2-10(3-5-11)7-9-15-12(16)6-8-14-15;2*1-7-5-3-2-4-6;1-3-4-5-2;1-2-3-4;;;;;;;;;;;;;;;;/h5-8,14H,3-4,9-13H2,1-2H3;5-8,14H,9-13H2,1-2H3;4-7,13,20H,2-3,8-12H2,1H3;3-6,12,19H,1-2,7-11H2,(H,21,22);2-5,14H,6-9H2,1H3;5H,4H2,1H3;5-6H,4H2,1H3;1,4H,2H3;1,3-4H;;;;;;;;;;;;;;;;/q4*-1;;4*-1;;;;;;;;;;;;;;;;.
What are the key properties of 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium)?
1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) has a molecular weight of 4232.84 g/mol, XLogP of 9.10, 38 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxybut-2-yne;4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoic acid;4-methoxybut-2-yn-1-ol;3-methoxyprop-1-yne;methyl 4-[2-[2-(4-hydroxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybutyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-[2-(4-methoxybut-2-ynyl)-5-oxopyrazolidin-1-yl]ethyl]benzoate;methyl 4-[2-(5-oxopyrazolidin-1-yl)ethyl]benzoate;prop-2-yn-1-ol;uranium;octakis(vanadium) is sourced from PubChem (CID 158875801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).