1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid

C30H30Cl2N2O4 — CID 175421277

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid
SMILESCOc1cccc(N(Cc2cccc(Cl)c2)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1
InChIInChI=1S/C30H30Cl2N2O4/c1-20-13-27(14-21(2)29(20)32)38-12-6-11-33-19-25(17-28(33)30(35)36)34(18-22-7-4-8-23(31)15-22)24-9-5-10-26(16-24)37-3/h4-5,7-10,13-17,19H,6,11-12,18H2,1-3H3,(H,35,36)
InChIKeyVNCNQBBGIZFRQO-UHFFFAOYSA-N
MW553.49 g/mol
LogP7.93
Rot. Bonds11

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid (PubChem CID 175421277) has the molecular formula C30H30Cl2N2O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid
PubChem CID175421277
Molecular FormulaC30H30Cl2N2O4
Molecular Weight553.49 g/mol
Exact Mass552.16
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid
SMILESCOc1cccc(N(Cc2cccc(Cl)c2)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1
InChIInChI=1S/C30H30Cl2N2O4/c1-20-13-27(14-21(2)29(20)32)38-12-6-11-33-19-25(17-28(33)30(35)36)34(18-22-7-4-8-23(31)15-22)24-9-5-10-26(16-24)37-3/h4-5,7-10,13-17,19H,6,11-12,18H2,1-3H3,(H,35,36)
InChIKeyVNCNQBBGIZFRQO-UHFFFAOYSA-N
XLogP7.93
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid (CID 175421277) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid is COc1cccc(N(Cc2cccc(Cl)c2)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid?
The InChIKey is VNCNQBBGIZFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O4/c1-20-13-27(14-21(2)29(20)32)38-12-6-11-33-19-25(17-28(33)30(35)36)34(18-22-7-4-8-23(31)15-22)24-9-5-10-26(16-24)37-3/h4-5,7-10,13-17,19H,6,11-12,18H2,1-3H3,(H,35,36).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid has a molecular weight of 553.49 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(3-chlorophenyl)methyl]-3-methoxyanilino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175421277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).