(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile

C18H14ClNO2 — CID 21381933

IUPAC(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C18H14ClNO2/c1-2-22-17-9-8-13(11-16(17)19)10-15(12-20)18(21)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b15-10+
InChIKeyFCLORIAXAVZSTF-XNTDXEJSSA-N
MW311.77 g/mol
LogP4.53
Rot. Bonds5

About (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile

(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile (PubChem CID 21381933) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
PubChem CID21381933
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C18H14ClNO2/c1-2-22-17-9-8-13(11-16(17)19)10-15(12-20)18(21)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b15-10+
InChIKeyFCLORIAXAVZSTF-XNTDXEJSSA-N
XLogP4.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.53
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

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828952
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 126213610
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile (CID 21381933) is (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is FCLORIAXAVZSTF-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-2-22-17-9-8-13(11-16(17)19)10-15(12-20)18(21)14-6-4-3-5-7-14/h3-11H,2H2,1H3/b15-10+.
What are the key properties of (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile?
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 311.77 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).