7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid

C19H12ClNO2 — CID 58553699

IUPAC7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cc(C#N)ccc1-c1c(Cl)ccc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H12ClNO2/c1-11-8-12(10-21)2-6-15(11)18-16-9-14(19(22)23)4-3-13(16)5-7-17(18)20/h2-9H,1H3,(H,22,23)
InChIKeyFVDZUUAVKDJTPS-UHFFFAOYSA-N
MW321.76 g/mol
LogP5.04
Rot. Bonds2

About 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid

7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid (PubChem CID 58553699) has the molecular formula C19H12ClNO2 and a molecular weight of 321.76 g/mol. Its IUPAC name is 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid
PubChem CID58553699
Molecular FormulaC19H12ClNO2
Molecular Weight321.76 g/mol
Exact Mass321.06
IUPAC Name7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid
SMILESCc1cc(C#N)ccc1-c1c(Cl)ccc2ccc(C(=O)O)cc12
InChIInChI=1S/C19H12ClNO2/c1-11-8-12(10-21)2-6-15(11)18-16-9-14(19(22)23)4-3-13(16)5-7-17(18)20/h2-9H,1H3,(H,22,23)
InChIKeyFVDZUUAVKDJTPS-UHFFFAOYSA-N
XLogP5.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid (CID 58553699) is 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid is Cc1cc(C#N)ccc1-c1c(Cl)ccc2ccc(C(=O)O)cc12.
What is the InChIKey of 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid?
The InChIKey is FVDZUUAVKDJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2/c1-11-8-12(10-21)2-6-15(11)18-16-9-14(19(22)23)4-3-13(16)5-7-17(18)20/h2-9H,1H3,(H,22,23).
What are the key properties of 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid?
7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 58553699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).