2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid

C16H17NO4 — CID 20614355

IUPAC2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid
SMILESCc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1
InChIInChI=1S/C16H17NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19/h3-7,9H,8,10H2,1-2H3,(H,18,19)
InChIKeyDEWOORVSPIURDE-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid

2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid (PubChem CID 20614355) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid
PubChem CID20614355
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid
SMILESCc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1
InChIInChI=1S/C16H17NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19/h3-7,9H,8,10H2,1-2H3,(H,18,19)
InChIKeyDEWOORVSPIURDE-UHFFFAOYSA-N
XLogP2.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
Ibuprofen Piconol
CID 3673
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294
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
Picolinic acid, 5-pentyl-
CID 212527
Picolinic acid, 5-heptyl-
CID 212529

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid (CID 20614355) is 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid is Cc1cc(C(=O)OCc2ccc(CC(=O)O)cc2)n(C)c1.
What is the InChIKey of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid?
The InChIKey is DEWOORVSPIURDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-7-14(17(2)9-11)16(20)21-10-13-5-3-12(4-6-13)8-15(18)19/h3-7,9H,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid?
2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,4-dimethylpyrrole-2-carbonyl)oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 20614355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).