3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid

C26H23ClN2O3 — CID 10253022

IUPAC3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C26H23ClN2O3/c1-16-8-10-24(29(16)20-13-21(26(30)31)17(2)23(28)14-20)22-12-19(27)9-11-25(22)32-15-18-6-4-3-5-7-18/h3-14H,15,28H2,1-2H3,(H,30,31)
InChIKeyDVZAUXRJUZQTOP-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.27
Rot. Bonds6

About 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid

3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 10253022) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID10253022
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C26H23ClN2O3/c1-16-8-10-24(29(16)20-13-21(26(30)31)17(2)23(28)14-20)22-12-19(27)9-11-25(22)32-15-18-6-4-3-5-7-18/h3-14H,15,28H2,1-2H3,(H,30,31)
InChIKeyDVZAUXRJUZQTOP-UHFFFAOYSA-N
XLogP6.27
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid (CID 10253022) is 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid is Cc1c(N)cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is DVZAUXRJUZQTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-8-10-24(29(16)20-13-21(26(30)31)17(2)23(28)14-20)22-12-19(27)9-11-25(22)32-15-18-6-4-3-5-7-18/h3-14H,15,28H2,1-2H3,(H,30,31).
What are the key properties of 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid?
3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 446.93 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 10253022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).