2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid

C22H21NO4 — CID 14248863

IUPAC2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1cc(Cc2ccccc2C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)20-13-17(12-18-10-6-7-11-19(18)21(24)25)15-23(20)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,25)
InChIKeyUUDRDIOVMWHMJL-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.00
Rot. Bonds7

About 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid

2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid (PubChem CID 14248863) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid
PubChem CID14248863
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid
SMILESCCOC(=O)c1cc(Cc2ccccc2C(=O)O)cn1Cc1ccccc1
InChIInChI=1S/C22H21NO4/c1-2-27-22(26)20-13-17(12-18-10-6-7-11-19(18)21(24)25)15-23(20)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,25)
InChIKeyUUDRDIOVMWHMJL-UHFFFAOYSA-N
XLogP4.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Napirimus
CID 3047779
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
5-phenylpyridine-2-carboxylic Acid
CID 2762870
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
1-(2-methoxyethyl)-1H-indole-4-carboxylic acid
CID 43316527
Ethyl isoquinolin-3-carboxylate
CID 11435602

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid (CID 14248863) is 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid is CCOC(=O)c1cc(Cc2ccccc2C(=O)O)cn1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid?
The InChIKey is UUDRDIOVMWHMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-27-22(26)20-13-17(12-18-10-6-7-11-19(18)21(24)25)15-23(20)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,25).
What are the key properties of 2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid?
2-[(1-benzyl-5-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.00, 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-ethoxycarbonylpyrrol-3-yl)methyl]benzoic acid is sourced from PubChem (CID 14248863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).