1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

C14H14ClNO3 — CID 114189469

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1ccc(C(=O)O)c1C
InChIInChI=1S/C14H14ClNO3/c1-9-12(14(17)18)5-6-16(9)8-10-7-11(15)3-4-13(10)19-2/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyFXFBJKKQXBRWGD-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.21
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 114189469) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
PubChem CID114189469
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1ccc(C(=O)O)c1C
InChIInChI=1S/C14H14ClNO3/c1-9-12(14(17)18)5-6-16(9)8-10-7-11(15)3-4-13(10)19-2/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyFXFBJKKQXBRWGD-UHFFFAOYSA-N
XLogP3.21
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-1-[(2-methoxy-5-methylphenyl)methyl]indole
CID 116620555
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
2-[(5-chloro-2-methoxyphenyl)methoxy]-5-methylbenzoic acid
CID 60711590
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406454
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[(5-chloro-2-methoxyphenyl)methyl]pyrimidin-2-one
CID 113226508
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[(5-chloro-2-methoxyphenyl)methyl]-5-fluoroindole
CID 63852001
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402723
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid (CID 114189469) is 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is COc1ccc(Cl)cc1Cn1ccc(C(=O)O)c1C.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
The InChIKey is FXFBJKKQXBRWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9-12(14(17)18)5-6-16(9)8-10-7-11(15)3-4-13(10)19-2/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 114189469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).