3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid

C27H23ClN2O5 — CID 10390894

IUPAC3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid
SMILESCOC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C27H23ClN2O5/c1-17-8-10-24(23-14-20(28)9-11-25(23)35-16-18-6-4-3-5-7-18)30(17)22-13-19(26(31)32)12-21(15-22)29-27(33)34-2/h3-15H,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyPFCPZEOOHAVZRC-UHFFFAOYSA-N
MW490.94 g/mol
LogP6.56
Rot. Bonds7

About 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid

3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid (PubChem CID 10390894) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid
PubChem CID10390894
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid
SMILESCOC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIInChI=1S/C27H23ClN2O5/c1-17-8-10-24(23-14-20(28)9-11-25(23)35-16-18-6-4-3-5-7-18)30(17)22-13-19(26(31)32)12-21(15-22)29-27(33)34-2/h3-15H,16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyPFCPZEOOHAVZRC-UHFFFAOYSA-N
XLogP6.56
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid?
The IUPAC name of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid (CID 10390894) is 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid is COC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)c1.
What is the InChIKey of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid?
The InChIKey is PFCPZEOOHAVZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-17-8-10-24(23-14-20(28)9-11-25(23)35-16-18-6-4-3-5-7-18)30(17)22-13-19(26(31)32)12-21(15-22)29-27(33)34-2/h3-15H,16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid?
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid has a molecular weight of 490.94 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-5-(methoxycarbonylamino)benzoic acid is sourced from PubChem (CID 10390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).