octyl 4-cyano-3,4-diphenylbutanoate

C25H31NO2 — CID 12835019

IUPACoctyl 4-cyano-3,4-diphenylbutanoate
SMILESCCCCCCCCOC(=O)CC(c1ccccc1)C(C#N)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-2-3-4-5-6-13-18-28-25(27)19-23(21-14-9-7-10-15-21)24(20-26)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-19H2,1H3
InChIKeyTUEONEVUYFQHAA-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.37
Rot. Bonds12

About octyl 4-cyano-3,4-diphenylbutanoate

octyl 4-cyano-3,4-diphenylbutanoate (PubChem CID 12835019) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is octyl 4-cyano-3,4-diphenylbutanoate.

Molecular Properties

Compound Nameoctyl 4-cyano-3,4-diphenylbutanoate
PubChem CID12835019
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nameoctyl 4-cyano-3,4-diphenylbutanoate
SMILESCCCCCCCCOC(=O)CC(c1ccccc1)C(C#N)c1ccccc1
InChIInChI=1S/C25H31NO2/c1-2-3-4-5-6-13-18-28-25(27)19-23(21-14-9-7-10-15-21)24(20-26)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-19H2,1H3
InChIKeyTUEONEVUYFQHAA-UHFFFAOYSA-N
XLogP6.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
octyl 4-amino-3-phenylbutanoate
CID 69403918
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
dihexyl 2-phenylpropanedioate
CID 19931020
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
heptyl 1-phenylpropyl carbonate
CID 67180028
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
pentyl (2S)-2-phenylpropanoate
CID 70845237

Frequently Asked Questions

What is the IUPAC name of octyl 4-cyano-3,4-diphenylbutanoate?
The IUPAC name of octyl 4-cyano-3,4-diphenylbutanoate (CID 12835019) is octyl 4-cyano-3,4-diphenylbutanoate.
What is the SMILES notation for octyl 4-cyano-3,4-diphenylbutanoate?
The canonical SMILES for octyl 4-cyano-3,4-diphenylbutanoate is CCCCCCCCOC(=O)CC(c1ccccc1)C(C#N)c1ccccc1.
What is the InChIKey of octyl 4-cyano-3,4-diphenylbutanoate?
The InChIKey is TUEONEVUYFQHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-2-3-4-5-6-13-18-28-25(27)19-23(21-14-9-7-10-15-21)24(20-26)22-16-11-8-12-17-22/h7-12,14-17,23-24H,2-6,13,18-19H2,1H3.
What are the key properties of octyl 4-cyano-3,4-diphenylbutanoate?
octyl 4-cyano-3,4-diphenylbutanoate has a molecular weight of 377.53 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-cyano-3,4-diphenylbutanoate is sourced from PubChem (CID 12835019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).