2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid

C24H21NO3 — CID 67658902

IUPAC2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCCC(c1ccccc1OCc1ccccc1)c1cccc(C(=O)O)c1C#N
InChIInChI=1S/C24H21NO3/c1-2-18(19-12-8-13-21(24(26)27)22(19)15-25)20-11-6-7-14-23(20)28-16-17-9-4-3-5-10-17/h3-14,18H,2,16H2,1H3,(H,26,27)
InChIKeyIQJVDINQBWOXSC-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.38
Rot. Bonds7

About 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid

2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid (PubChem CID 67658902) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
PubChem CID67658902
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESCCC(c1ccccc1OCc1ccccc1)c1cccc(C(=O)O)c1C#N
InChIInChI=1S/C24H21NO3/c1-2-18(19-12-8-13-21(24(26)27)22(19)15-25)20-11-6-7-14-23(20)28-16-17-9-4-3-5-10-17/h3-14,18H,2,16H2,1H3,(H,26,27)
InChIKeyIQJVDINQBWOXSC-UHFFFAOYSA-N
XLogP5.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659398
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
(4S)-4-phenyl-4-(2-phenylmethoxyphenyl)butan-2-one
CID 59906121
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The IUPAC name of 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid (CID 67658902) is 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The canonical SMILES for 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid is CCC(c1ccccc1OCc1ccccc1)c1cccc(C(=O)O)c1C#N.
What is the InChIKey of 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The InChIKey is IQJVDINQBWOXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-18(19-12-8-13-21(24(26)27)22(19)15-25)20-11-6-7-14-23(20)28-16-17-9-4-3-5-10-17/h3-14,18H,2,16H2,1H3,(H,26,27).
What are the key properties of 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid?
2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 67658902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).