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

C24H18ClNO3 — CID 21381862

IUPAC(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClNO3/c1-28-23-14-18(13-20(15-26)24(27)19-5-3-2-4-6-19)9-12-22(23)29-16-17-7-10-21(25)11-8-17/h2-14H,16H2,1H3/b20-13+
InChIKeyLLTSMJMRMXKERN-DEDYPNTBSA-N
MW403.87 g/mol
LogP5.72
Rot. Bonds7

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

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 21381862) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID21381862
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClNO3/c1-28-23-14-18(13-20(15-26)24(27)19-5-3-2-4-6-19)9-12-22(23)29-16-17-7-10-21(25)11-8-17/h2-14H,16H2,1H3/b20-13+
InChIKeyLLTSMJMRMXKERN-DEDYPNTBSA-N
XLogP5.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.72
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-ethoxyphenyl]prop-2-enenitrile
CID 21381865
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 3279362
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 21381862) is (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is LLTSMJMRMXKERN-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-28-23-14-18(13-20(15-26)24(27)19-5-3-2-4-6-19)9-12-22(23)29-16-17-7-10-21(25)11-8-17/h2-14H,16H2,1H3/b20-13+.
What are the key properties of (E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 403.87 g/mol, XLogP of 5.72, 7 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-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 21381862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).