5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid

C12H9ClO3 — CID 921170

IUPAC5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C12H9ClO3/c1-7-2-3-8(6-9(7)13)10-4-5-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyRQSXQKPXDHBJEP-UHFFFAOYSA-N
MW236.65 g/mol
LogP3.61
Rot. Bonds2

About 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid

5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid (PubChem CID 921170) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
PubChem CID921170
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)o2)cc1Cl
InChIInChI=1S/C12H9ClO3/c1-7-2-3-8(6-9(7)13)10-4-5-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyRQSXQKPXDHBJEP-UHFFFAOYSA-N
XLogP3.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-chloro-4-methylphenyl)furan-2-carbothioamide
CID 82119574
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
2-[5-(3-chloro-4-methylphenyl)furan-2-yl]acetic acid
CID 82119352
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
5-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687982
5-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 878115
5-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688518
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946508
5-[4-methyl-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688511
5-[4-chloro-3-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687991
N-(4-amino-2-chloro-6-methoxyphenyl)-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 100828700

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid (CID 921170) is 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid is Cc1ccc(-c2ccc(C(=O)O)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid?
The InChIKey is RQSXQKPXDHBJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-7-2-3-8(6-9(7)13)10-4-5-11(16-10)12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid?
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid has a molecular weight of 236.65 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid is sourced from PubChem (CID 921170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).