[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate

C19H16ClNO2 — CID 39113811

IUPAC[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO2/c1-2-3-19(22)23-18-10-4-14(5-11-18)12-16(13-21)15-6-8-17(20)9-7-15/h4-12H,2-3H2,1H3/b16-12-
InChIKeyLJYOPRWCTDNPRN-VBKFSLOCSA-N
MW325.80 g/mol
LogP5.11
Rot. Bonds5

About [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate (PubChem CID 39113811) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
PubChem CID39113811
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO2/c1-2-3-19(22)23-18-10-4-14(5-11-18)12-16(13-21)15-6-8-17(20)9-7-15/h4-12H,2-3H2,1H3/b16-12-
InChIKeyLJYOPRWCTDNPRN-VBKFSLOCSA-N
XLogP5.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.80
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39113898
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
(4-chlorophenyl) pentanoate
CID 532709

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate (CID 39113811) is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate?
The InChIKey is LJYOPRWCTDNPRN-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-2-3-19(22)23-18-10-4-14(5-11-18)12-16(13-21)15-6-8-17(20)9-7-15/h4-12H,2-3H2,1H3/b16-12-.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate?
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate has a molecular weight of 325.80 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate is sourced from PubChem (CID 39113811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).