(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

C24H19ClN2O2 — CID 21207083

IUPAC(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H19ClN2O2/c25-22-10-6-20(7-11-22)17-29-23-12-8-18(9-13-23)14-21(15-26)24(28)27-16-19-4-2-1-3-5-19/h1-14H,16-17H2,(H,27,28)/b21-14+
InChIKeyVIBHTFZKQWGMRV-KGENOOAVSA-N
MW402.88 g/mol
LogP5.14
Rot. Bonds7

About (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 21207083) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID21207083
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H19ClN2O2/c25-22-10-6-20(7-11-22)17-29-23-12-8-18(9-13-23)14-21(15-26)24(28)27-16-19-4-2-1-3-5-19/h1-14H,16-17H2,(H,27,28)/b21-14+
InChIKeyVIBHTFZKQWGMRV-KGENOOAVSA-N
XLogP5.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.14
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

4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 2343392
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide (CID 21207083) is (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is VIBHTFZKQWGMRV-KGENOOAVSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c25-22-10-6-20(7-11-22)17-29-23-12-8-18(9-13-23)14-21(15-26)24(28)27-16-19-4-2-1-3-5-19/h1-14H,16-17H2,(H,27,28)/b21-14+.
What are the key properties of (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 402.88 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 21207083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).