2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid

C23H23NO4 — CID 11740316

IUPAC2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1c(C)c(Cc2ccccc2C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-3-28-23(27)21-16(2)19(13-18-11-7-8-12-20(18)22(25)26)15-24(21)14-17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26)
InChIKeyHDXHRRUXSKNZEW-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.31
Rot. Bonds7

About 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid

2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid (PubChem CID 11740316) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid
PubChem CID11740316
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1c(C)c(Cc2ccccc2C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-3-28-23(27)21-16(2)19(13-18-11-7-8-12-20(18)22(25)26)15-24(21)14-17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26)
InChIKeyHDXHRRUXSKNZEW-UHFFFAOYSA-N
XLogP4.31
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lukianol B
CID 10030133
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
[1-(2,5-Dimethylphenyl)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 2999396
ethyl 4-(methoxymethyl)-9H-indeno[2,1-c]pyridine-3-carboxylate
CID 44581810
2-Hydroxyethyl 1-ethyl-4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]pyrrole-2-carboxylate
CID 137645781
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
(4-Fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 4791796
1-methyl-4-(4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 58326677
methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate
CID 10657848
Lamellarin O
CID 11048765
Ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-hexylpyrrole-3-carboxylate
CID 44399689
Ethyl 5-phenylpicolinate
CID 14540002

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid (CID 11740316) is 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid is CCOC(=O)c1c(C)c(Cc2ccccc2C(=O)O)cn1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid?
The InChIKey is HDXHRRUXSKNZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-3-28-23(27)21-16(2)19(13-18-11-7-8-12-20(18)22(25)26)15-24(21)14-17-9-5-4-6-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid?
2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-ethoxycarbonyl-4-methylpyrrol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 11740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).