(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide

C23H14Cl4N2O2 — CID 126049105

IUPAC(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl4N2O2/c24-17-3-1-14(2-4-17)13-31-22-15(10-19(26)11-21(22)27)9-16(12-28)23(30)29-20-7-5-18(25)6-8-20/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyOCDMCKGNVYPRMI-CXUHLZMHSA-N
MW492.19 g/mol
LogP7.42
Rot. Bonds6

About (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide

(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126049105) has the molecular formula C23H14Cl4N2O2 and a molecular weight of 492.19 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126049105
Molecular FormulaC23H14Cl4N2O2
Molecular Weight492.19 g/mol
Exact Mass489.98
IUPAC Name(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl4N2O2/c24-17-3-1-14(2-4-17)13-31-22-15(10-19(26)11-21(22)27)9-16(12-28)23(30)29-20-7-5-18(25)6-8-20/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyOCDMCKGNVYPRMI-CXUHLZMHSA-N
XLogP7.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.19
LogP ≤ 57.42
H-Bond Donors ≤ 51
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-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126056257
methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126045704
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126056013
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
2-cyano-3-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 3584211
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126055079
(E)-2-cyano-3-[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126056488
3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3275049
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126049105) is (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is OCDMCKGNVYPRMI-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H14Cl4N2O2/c24-17-3-1-14(2-4-17)13-31-22-15(10-19(26)11-21(22)27)9-16(12-28)23(30)29-20-7-5-18(25)6-8-20/h1-11H,13H2,(H,29,30)/b16-9+.
What are the key properties of (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 492.19 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126049105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).