2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid

C13H13NO3 — CID 96599946

IUPAC2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cc2[nH]ccc2C(=O)O)cc1
InChIInChI=1S/C13H13NO3/c1-17-10-4-2-9(3-5-10)8-12-11(13(15)16)6-7-14-12/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyMCLVFHHETQYPHH-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid

2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 96599946) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID96599946
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cc2[nH]ccc2C(=O)O)cc1
InChIInChI=1S/C13H13NO3/c1-17-10-4-2-9(3-5-10)8-12-11(13(15)16)6-7-14-12/h2-7,14H,8H2,1H3,(H,15,16)
InChIKeyMCLVFHHETQYPHH-UHFFFAOYSA-N
XLogP2.31
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 90748064
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734
3,4-dimethoxy-2-[(4-methoxyphenyl)methyl]benzoic acid
CID 11289635
4-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid
CID 150021388
3-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole
CID 142774486
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
2-(4-methoxyphenyl)-3-[[4-[[2-(4-methoxyphenyl)-1H-pyrrol-3-yl]methyl]phenyl]methyl]-1H-pyrrole
CID 122363305
2-[[(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285428
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
1H-indol-7-yl-(4-methoxyphenyl)methanone
CID 141393759
4,5-bis[(4-methoxyphenyl)methyl]-1H-imidazole
CID 154346449

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid (CID 96599946) is 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid is COc1ccc(Cc2[nH]ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is MCLVFHHETQYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-10-4-2-9(3-5-10)8-12-11(13(15)16)6-7-14-12/h2-7,14H,8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid?
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 96599946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).