(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

C25H20ClNO3 — CID 21381865

IUPAC(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO3/c1-2-29-24-15-19(14-21(16-27)25(28)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-22(26)12-9-18/h3-15H,2,17H2,1H3/b21-14+
InChIKeyZFWXPFJZTVVUHS-KGENOOAVSA-N
MW417.89 g/mol
LogP6.11
Rot. Bonds8

About (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (PubChem CID 21381865) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
PubChem CID21381865
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO3/c1-2-29-24-15-19(14-21(16-27)25(28)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-22(26)12-9-18/h3-15H,2,17H2,1H3/b21-14+
InChIKeyZFWXPFJZTVVUHS-KGENOOAVSA-N
XLogP6.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl]prop-2-enenitrile
CID 21381862
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 21381933
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile (CID 21381865) is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
The InChIKey is ZFWXPFJZTVVUHS-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-2-29-24-15-19(14-21(16-27)25(28)20-6-4-3-5-7-20)10-13-23(24)30-17-18-8-11-22(26)12-9-18/h3-15H,2,17H2,1H3/b21-14+.
What are the key properties of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 417.89 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 21381865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).