2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid

C18H13ClO2 — CID 53405271

IUPAC2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C18H13ClO2/c1-11-6-8-14(15-5-3-2-4-13(11)15)12-7-9-17(19)16(10-12)18(20)21/h2-10H,1H3,(H,20,21)
InChIKeyADXQZXFYEMQWOV-UHFFFAOYSA-N
MW296.75 g/mol
LogP5.17
Rot. Bonds2

About 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid

2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid (PubChem CID 53405271) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid
PubChem CID53405271
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid
SMILESCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)c2ccccc12
InChIInChI=1S/C18H13ClO2/c1-11-6-8-14(15-5-3-2-4-13(11)15)12-7-9-17(19)16(10-12)18(20)21/h2-10H,1H3,(H,20,21)
InChIKeyADXQZXFYEMQWOV-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.75
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-5-(4-chloronaphthalen-1-yl)benzoic acid
CID 79592153
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
2-chloro-5-[2-(hydroxymethyl)phenyl]benzoic acid
CID 53225323
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
2-chloro-5-(4-methylphenyl)benzoic acid;ethane
CID 143170543
5-(2-chloro-4-fluorophenyl)-2-methylbenzoic acid
CID 113324877
2-chloro-5-(4-hydroxy-3-methylphenyl)benzoic acid
CID 53219128
2-methyl-4-(4-methylnaphthalen-1-yl)phenol
CID 53405300
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
5-methoxy-2-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405469
5-chloro-8-methylnaphthalene-1-carboxylic acid
CID 121008568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid (CID 53405271) is 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid is Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)c2ccccc12.
What is the InChIKey of 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid?
The InChIKey is ADXQZXFYEMQWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO2/c1-11-6-8-14(15-5-3-2-4-13(11)15)12-7-9-17(19)16(10-12)18(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid?
2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid has a molecular weight of 296.75 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methylnaphthalen-1-yl)benzoic acid is sourced from PubChem (CID 53405271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).