[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate

C22H17NO2 — CID 3875588

IUPAC[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H17NO2/c23-16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)25-22(24)15-8-17-4-2-1-3-5-17/h1-7,9-14H,8,15H2
InChIKeyYNFTZOHVDUJEDY-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.76
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate

[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate (PubChem CID 3875588) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
PubChem CID3875588
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H17NO2/c23-16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)25-22(24)15-8-17-4-2-1-3-5-17/h1-7,9-14H,8,15H2
InChIKeyYNFTZOHVDUJEDY-UHFFFAOYSA-N
XLogP4.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 70464798
CID 70464798
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
4-O-[4-(4-cyanophenyl)phenyl] 1-O-prop-2-ynyl butanedioate
CID 102484228
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
(4-cyanophenyl) 4-bromobutanoate
CID 532372
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
CID 16621087
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 139812443
(4-cyanophenyl) propanoate
CID 643285

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate (CID 3875588) is [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate is N#Cc1ccc(-c2ccc(OC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate?
The InChIKey is YNFTZOHVDUJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c23-16-18-6-9-19(10-7-18)20-11-13-21(14-12-20)25-22(24)15-8-17-4-2-1-3-5-17/h1-7,9-14H,8,15H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate?
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate has a molecular weight of 327.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-phenylpropanoate is sourced from PubChem (CID 3875588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).