ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate

C18H15NO2 — CID 5388608

IUPACethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c1-2-21-18(20)17(13-19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12+
InChIKeyABTMKDPTARLURG-SFQUDFHCSA-N
MW277.32 g/mol
LogP3.82
Rot. Bonds4

About ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate (PubChem CID 5388608) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate
PubChem CID5388608
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Nameethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15NO2/c1-2-21-18(20)17(13-19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12+
InChIKeyABTMKDPTARLURG-SFQUDFHCSA-N
XLogP3.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Octocrylene
CID 22571
Etocrylene
CID 243274
Ethyl benzylidenecyanoacetate
CID 74845
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
Methyl 2-cyano-3-phenyl-2-propenoate
CID 674252
Ethyl 2-cyano-3-(4-fluorophenyl)-2-propenoate
CID 86796
alpha-Cyanocinnamic acid ethyl ester
CID 668187
Ethyl 4-Cyanocinnamate
CID 5373497
2-Propenoic acid, 3,3'-(1,2-ethenediyldi-4,1-phenylene)bis-, 1,1'-diethyl ester
CID 108492
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
CID 135072931
Ethyl 2-cyano-3-phenylbut-2-enoate
CID 688202
2-Propenoic acid, 2-cyano-3-(3-methylphenyl)-, ethyl ester
CID 5376119

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate (CID 5388608) is ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate?
The InChIKey is ABTMKDPTARLURG-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H15NO2/c1-2-21-18(20)17(13-19)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-12H,2H2,1H3/b17-12+.
What are the key properties of ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 5388608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).