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

C30H29ClF2N2O3 — CID 175421282

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid
SMILESCc1cccc(N(Cc2cccc(F)c2F)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1
InChIInChI=1S/C30H29ClF2N2O3/c1-19-7-4-9-23(13-19)35(17-22-8-5-10-26(32)29(22)33)24-16-27(30(36)37)34(18-24)11-6-12-38-25-14-20(2)28(31)21(3)15-25/h4-5,7-10,13-16,18H,6,11-12,17H2,1-3H3,(H,36,37)
InChIKeyUVYSHBOWZCBITR-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.85
Rot. Bonds10

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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid (PubChem CID 175421282) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid
PubChem CID175421282
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid
SMILESCc1cccc(N(Cc2cccc(F)c2F)c2cc(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2)c1
InChIInChI=1S/C30H29ClF2N2O3/c1-19-7-4-9-23(13-19)35(17-22-8-5-10-26(32)29(22)33)24-16-27(30(36)37)34(18-24)11-6-12-38-25-14-20(2)28(31)21(3)15-25/h4-5,7-10,13-16,18H,6,11-12,17H2,1-3H3,(H,36,37)
InChIKeyUVYSHBOWZCBITR-UHFFFAOYSA-N
XLogP7.85
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid (CID 175421282) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid is Cc1cccc(N(Cc2cccc(F)c2F)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-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?
The InChIKey is UVYSHBOWZCBITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-19-7-4-9-23(13-19)35(17-22-8-5-10-26(32)29(22)33)24-16-27(30(36)37)34(18-24)11-6-12-38-25-14-20(2)28(31)21(3)15-25/h4-5,7-10,13-16,18H,6,11-12,17H2,1-3H3,(H,36,37).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid has a molecular weight of 539.02 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-[N-[(2,3-difluorophenyl)methyl]-3-methylanilino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175421282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).