2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid

C15H16ClNO2 — CID 3039305

IUPAC2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
SMILESCc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-4-5-13(8-14(9)16)17-10(2)6-12(11(17)3)7-15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYVWVNUJEAQMILM-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.68
Rot. Bonds3

About 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid

2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid (PubChem CID 3039305) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
PubChem CID3039305
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
SMILESCc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-4-5-13(8-14(9)16)17-10(2)6-12(11(17)3)7-15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19)
InChIKeyYVWVNUJEAQMILM-UHFFFAOYSA-N
XLogP3.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
CID 12951933
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 900416
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
2-chloro-5-(2,3,5-trimethylpyrrol-1-yl)benzoic acid
CID 123317683
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 20983273
1-(3-chloro-4-methylphenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124199
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
CID 82362276
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 82130052
3-(3-chloro-4-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 81445596
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419439
2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39347093

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid (CID 3039305) is 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid is Cc1ccc(-n2c(C)cc(CC(=O)O)c2C)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid?
The InChIKey is YVWVNUJEAQMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-9-4-5-13(8-14(9)16)17-10(2)6-12(11(17)3)7-15(18)19/h4-6,8H,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid?
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid has a molecular weight of 277.75 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid is sourced from PubChem (CID 3039305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).