benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate

C31H27NO3 — CID 18973952

IUPACbenzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate
SMILESN#Cc1ccc(CCCc2ccc(C(=O)OCc3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H27NO3/c32-21-27-16-17-28(30(20-27)34-22-25-8-3-1-4-9-25)13-7-12-24-14-18-29(19-15-24)31(33)35-23-26-10-5-2-6-11-26/h1-6,8-11,14-20H,7,12-13,22-23H2
InChIKeyFITJRLISFZHCNU-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.67
Rot. Bonds10

About benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate

benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate (PubChem CID 18973952) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate
PubChem CID18973952
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Namebenzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate
SMILESN#Cc1ccc(CCCc2ccc(C(=O)OCc3ccccc3)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C31H27NO3/c32-21-27-16-17-28(30(20-27)34-22-25-8-3-1-4-9-25)13-7-12-24-14-18-29(19-15-24)31(33)35-23-26-10-5-2-6-11-26/h1-6,8-11,14-20H,7,12-13,22-23H2
InChIKeyFITJRLISFZHCNU-UHFFFAOYSA-N
XLogP6.67
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
benzyl benzoate
CID 2345
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
4-[(4-cyano-2-ethoxyphenoxy)methyl]benzamide
CID 51263900
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate?
The IUPAC name of benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate (CID 18973952) is benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate.
What is the SMILES notation for benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate?
The canonical SMILES for benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate is N#Cc1ccc(CCCc2ccc(C(=O)OCc3ccccc3)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate?
The InChIKey is FITJRLISFZHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c32-21-27-16-17-28(30(20-27)34-22-25-8-3-1-4-9-25)13-7-12-24-14-18-29(19-15-24)31(33)35-23-26-10-5-2-6-11-26/h1-6,8-11,14-20H,7,12-13,22-23H2.
What are the key properties of benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate?
benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate has a molecular weight of 461.56 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate is sourced from PubChem (CID 18973952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).