bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid

C49H60O15P2 — CID 161417964

IUPACbis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESC=COCCC.CCCOC(C)OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC(C)OCCC.O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35O8P.C17H15O6P.C5H10O/c1-5-15-31-19(3)33-26(28)17-21(27(29)34-20(4)32-16-6-2)18-36(30)25-14-10-8-12-23(25)22-11-7-9-13-24(22)35-36;18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;1-3-5-6-4-2/h7-14,19-21H,5-6,15-18H2,1-4H3;1-8,11H,9-10H2,(H,18,19)(H,20,21);4H,2-3,5H2,1H3
InChIKeyVWIKRAGUVGVOEH-UHFFFAOYSA-N
MW950.95 g/mol
LogP9.67
Rot. Bonds21

About bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid

bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (PubChem CID 161417964) has the molecular formula C49H60O15P2 and a molecular weight of 950.95 g/mol. Its IUPAC name is bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.

Molecular Properties

Compound Namebis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
PubChem CID161417964
Molecular FormulaC49H60O15P2
Molecular Weight950.95 g/mol
Exact Mass950.34
IUPAC Namebis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
SMILESC=COCCC.CCCOC(C)OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC(C)OCCC.O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H35O8P.C17H15O6P.C5H10O/c1-5-15-31-19(3)33-26(28)17-21(27(29)34-20(4)32-16-6-2)18-36(30)25-14-10-8-12-23(25)22-11-7-9-13-24(22)35-36;18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;1-3-5-6-4-2/h7-14,19-21H,5-6,15-18H2,1-4H3;1-8,11H,9-10H2,(H,18,19)(H,20,21);4H,2-3,5H2,1H3
InChIKeyVWIKRAGUVGVOEH-UHFFFAOYSA-N
XLogP9.67
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.95
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
4-O-(2-hydroxyethyl) 1-O-propyl 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
CID 58489280
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
CID 130251886
4-O-[2-[2-[4-[2-(2-hydroxyethoxy)ethoxy]-4-oxobutanoyl]oxyethoxy]ethyl] 1-O-[2-(2-hydroxyethoxy)ethyl] 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate
CID 156662522
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
CID 142563894
methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
CID 123501357
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 101258265

Frequently Asked Questions

What is the IUPAC name of bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The IUPAC name of bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid (CID 161417964) is bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid.
What is the SMILES notation for bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The canonical SMILES for bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is C=COCCC.CCCOC(C)OC(=O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)OC(C)OCCC.O=C(O)CC(CP1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
The InChIKey is VWIKRAGUVGVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35O8P.C17H15O6P.C5H10O/c1-5-15-31-19(3)33-26(28)17-21(27(29)34-20(4)32-16-6-2)18-36(30)25-14-10-8-12-23(25)22-11-7-9-13-24(22)35-36;18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24;1-3-5-6-4-2/h7-14,19-21H,5-6,15-18H2,1-4H3;1-8,11H,9-10H2,(H,18,19)(H,20,21);4H,2-3,5H2,1H3.
What are the key properties of bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid?
bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid has a molecular weight of 950.95 g/mol, XLogP of 9.67, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid is sourced from PubChem (CID 161417964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).