5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid

C13H11ClO3 — CID 21387705

IUPAC5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)ccc1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H11ClO3/c1-8-6-10(14)3-2-9(8)7-11-4-5-12(17-11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAADYHJLEEIZLCZ-UHFFFAOYSA-N
MW250.68 g/mol
LogP3.53
Rot. Bonds3

About 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid

5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid (PubChem CID 21387705) has the molecular formula C13H11ClO3 and a molecular weight of 250.68 g/mol. Its IUPAC name is 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid
PubChem CID21387705
Molecular FormulaC13H11ClO3
Molecular Weight250.68 g/mol
Exact Mass250.04
IUPAC Name5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)ccc1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C13H11ClO3/c1-8-6-10(14)3-2-9(8)7-11-4-5-12(17-11)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyAADYHJLEEIZLCZ-UHFFFAOYSA-N
XLogP3.53
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-[(2-ethylphenyl)methyl]furan-2-carboxylic acid
CID 21387582
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
5-[(6-chloro-2-phenyl-1H-indol-3-yl)methyl]furan-2-carboxylic acid
CID 69096844
5-[[(4-methoxy-2-methylphenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 167884511
5-[(6-chloroindol-1-yl)methyl]furan-2-carboxylic acid
CID 43163558

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid (CID 21387705) is 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid is Cc1cc(Cl)ccc1Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid?
The InChIKey is AADYHJLEEIZLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3/c1-8-6-10(14)3-2-9(8)7-11-4-5-12(17-11)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid?
5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid has a molecular weight of 250.68 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methylphenyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 21387705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).