2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

C45H58Cl4FN4O10P — CID 173262344

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyUISHSJQOOPNFCI-UHFFFAOYSA-N
MW1006.76 g/mol
LogP8.29
Rot. Bonds18

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (PubChem CID 173262344) has the molecular formula C45H58Cl4FN4O10P and a molecular weight of 1006.76 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
PubChem CID173262344
Molecular FormulaC45H58Cl4FN4O10P
Molecular Weight1006.76 g/mol
Exact Mass1004.26
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyUISHSJQOOPNFCI-UHFFFAOYSA-N
XLogP8.29
TPSA197.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.76
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (CID 173262344) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is C#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is UISHSJQOOPNFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 1006.76 g/mol, XLogP of 8.29, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 173262344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).