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

C24H17Cl3N2O2 — CID 126064588

IUPAC(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H17Cl3N2O2/c25-20-8-4-7-17(10-20)15-31-23-21(26)11-18(12-22(23)27)9-19(13-28)24(30)29-14-16-5-2-1-3-6-16/h1-12H,14-15H2,(H,29,30)/b19-9+
InChIKeySBUGESNWDXPLQG-DJKKODMXSA-N
MW471.77 g/mol
LogP6.45
Rot. Bonds7

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

(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126064588) has the molecular formula C24H17Cl3N2O2 and a molecular weight of 471.77 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126064588
Molecular FormulaC24H17Cl3N2O2
Molecular Weight471.77 g/mol
Exact Mass470.04
IUPAC Name(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H17Cl3N2O2/c25-20-8-4-7-17(10-20)15-31-23-21(26)11-18(12-22(23)27)9-19(13-28)24(30)29-14-16-5-2-1-3-6-16/h1-12H,14-15H2,(H,29,30)/b19-9+
InChIKeySBUGESNWDXPLQG-DJKKODMXSA-N
XLogP6.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 56.45
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

2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126245329
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534579
(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-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126064588) is (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C\c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is SBUGESNWDXPLQG-DJKKODMXSA-N. The full InChI is InChI=1S/C24H17Cl3N2O2/c25-20-8-4-7-17(10-20)15-31-23-21(26)11-18(12-22(23)27)9-19(13-28)24(30)29-14-16-5-2-1-3-6-16/h1-12H,14-15H2,(H,29,30)/b19-9+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 471.77 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126064588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).