4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid

C17H11NO3 — CID 155267038

IUPAC4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
SMILESCc1cc(-c2cc(C#N)cc3ccoc23)ccc1C(=O)O
InChIInChI=1S/C17H11NO3/c1-10-6-12(2-3-14(10)17(19)20)15-8-11(9-18)7-13-4-5-21-16(13)15/h2-8H,1H3,(H,19,20)
InChIKeyASLIMZNPAOZLOH-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.98
Rot. Bonds2

About 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid

4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid (PubChem CID 155267038) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
PubChem CID155267038
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
SMILESCc1cc(-c2cc(C#N)cc3ccoc23)ccc1C(=O)O
InChIInChI=1S/C17H11NO3/c1-10-6-12(2-3-14(10)17(19)20)15-8-11(9-18)7-13-4-5-21-16(13)15/h2-8H,1H3,(H,19,20)
InChIKeyASLIMZNPAOZLOH-UHFFFAOYSA-N
XLogP3.98
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
5-cyano-2-(furan-2-yl)-3-methylbenzoic acid
CID 168528431
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
CID 126667370
4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
CID 126667478
7-(methylaminomethyl)-1-benzofuran-5-carbonitrile
CID 68932212
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
CID 126667595
4-[5-cyano-3-(trifluoromethyl)-1,2-benzoxazol-7-yl]-2-(methoxymethoxy)benzoic acid
CID 162609214
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-(5-cyano-2-methoxyphenyl)-2,4-dimethylbenzoic acid
CID 107515777
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid (CID 155267038) is 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid is Cc1cc(-c2cc(C#N)cc3ccoc23)ccc1C(=O)O.
What is the InChIKey of 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid?
The InChIKey is ASLIMZNPAOZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c1-10-6-12(2-3-14(10)17(19)20)15-8-11(9-18)7-13-4-5-21-16(13)15/h2-8H,1H3,(H,19,20).
What are the key properties of 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid?
4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid has a molecular weight of 277.28 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid is sourced from PubChem (CID 155267038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).