4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate

C37H24N2O6 — CID 159501385

IUPAC4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3ccccc23)cc1O.N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccccc2c1
InChIInChI=1S/C19H13NO3.C18H11NO3/c1-23-19(22)16-7-6-14(10-18(16)21)17-9-12(11-20)8-13-4-2-3-5-15(13)17;19-10-11-7-12-3-1-2-4-14(12)16(8-11)13-5-6-15(18(21)22)17(20)9-13/h2-10,21H,1H3;1-9,20H,(H,21,22)
InChIKeyLZKQXCHNUWKWMZ-UHFFFAOYSA-N
MW592.61 g/mol
LogP7.65
Rot. Bonds4

About 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate

4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate (PubChem CID 159501385) has the molecular formula C37H24N2O6 and a molecular weight of 592.61 g/mol. Its IUPAC name is 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Name4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
PubChem CID159501385
Molecular FormulaC37H24N2O6
Molecular Weight592.61 g/mol
Exact Mass592.16
IUPAC Name4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3ccccc23)cc1O.N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccccc2c1
InChIInChI=1S/C19H13NO3.C18H11NO3/c1-23-19(22)16-7-6-14(10-18(16)21)17-9-12(11-20)8-13-4-2-3-5-15(13)17;19-10-11-7-12-3-1-2-4-14(12)16(8-11)13-5-6-15(18(21)22)17(20)9-13/h2-10,21H,1H3;1-9,20H,(H,21,22)
InChIKeyLZKQXCHNUWKWMZ-UHFFFAOYSA-N
XLogP7.65
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
CID 126667595
methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
CID 126649269
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
CID 126649401
4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
CID 157450928
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
CID 126667370
4-(4-chloro-3-methoxycarbonylphenyl)-2-hydroxybenzoic acid
CID 53228500
4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
CID 126667478
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
2-hydroxy-4-naphthalen-2-ylbenzoic acid
CID 53226801
methyl 4-cyano-2-(2-methylphenyl)benzoate
CID 11615778

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate?
The IUPAC name of 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate (CID 159501385) is 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate.
What is the SMILES notation for 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate?
The canonical SMILES for 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate is COC(=O)c1ccc(-c2cc(C#N)cc3ccccc23)cc1O.N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccccc2c1.
What is the InChIKey of 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate?
The InChIKey is LZKQXCHNUWKWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3.C18H11NO3/c1-23-19(22)16-7-6-14(10-18(16)21)17-9-12(11-20)8-13-4-2-3-5-15(13)17;19-10-11-7-12-3-1-2-4-14(12)16(8-11)13-5-6-15(18(21)22)17(20)9-13/h2-10,21H,1H3;1-9,20H,(H,21,22).
What are the key properties of 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate?
4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate has a molecular weight of 592.61 g/mol, XLogP of 7.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate is sourced from PubChem (CID 159501385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).