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

C15H15NO4 — CID 114604202

IUPAC4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2cc(C(C)=O)cc2C(=O)O)c1
InChIInChI=1S/C15H15NO4/c1-10(17)12-7-14(15(18)19)16(9-12)8-11-4-3-5-13(6-11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyJCXWYWDQLSFWDX-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.45
Rot. Bonds5

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

4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114604202) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114604202
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
SMILESCOc1cccc(Cn2cc(C(C)=O)cc2C(=O)O)c1
InChIInChI=1S/C15H15NO4/c1-10(17)12-7-14(15(18)19)16(9-12)8-11-4-3-5-13(6-11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyJCXWYWDQLSFWDX-UHFFFAOYSA-N
XLogP2.45
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-1-[(2-methoxy-4-pyridinyl)methyl]pyrrole-2-carboxylic acid
CID 114605251
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
5-acetyl-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 123238887
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332
1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493548
4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
3-bromo-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 114761033

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid (CID 114604202) is 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid is COc1cccc(Cn2cc(C(C)=O)cc2C(=O)O)c1.
What is the InChIKey of 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is JCXWYWDQLSFWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10(17)12-7-14(15(18)19)16(9-12)8-11-4-3-5-13(6-11)20-2/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid?
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).