3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide

C25H21ClN2O2 — CID 3766496

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1ccc(OCc2ccccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O2/c1-18(20-7-3-2-4-8-20)28-25(29)22(16-27)15-19-11-13-23(14-12-19)30-17-21-9-5-6-10-24(21)26/h2-15,18H,17H2,1H3,(H,28,29)
InChIKeyOOWCQSMHXSFKDD-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.70
Rot. Bonds7

About 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 3766496) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID3766496
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1ccc(OCc2ccccc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN2O2/c1-18(20-7-3-2-4-8-20)28-25(29)22(16-27)15-19-11-13-23(14-12-19)30-17-21-9-5-6-10-24(21)26/h2-15,18H,17H2,1H3,(H,28,29)
InChIKeyOOWCQSMHXSFKDD-UHFFFAOYSA-N
XLogP5.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.70
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

(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 44808266
(Z)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 124646685
4-[[4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126245006
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6033826
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 124651830
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 3766496) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)C(C#N)=Cc1ccc(OCc2ccccc2Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is OOWCQSMHXSFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-18(20-7-3-2-4-8-20)28-25(29)22(16-27)15-19-11-13-23(14-12-19)30-17-21-9-5-6-10-24(21)26/h2-15,18H,17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 3766496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).