(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide

C18H13Cl2N3O3 — CID 126250966

IUPAC(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H13Cl2N3O3/c19-15-6-3-12(8-16(15)20)10-26-14-4-1-11(2-5-14)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyIRZUKRCFCRCEPV-QPEQYQDCSA-N
MW390.23 g/mol
LogP3.67
Rot. Bonds5

About (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide

(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126250966) has the molecular formula C18H13Cl2N3O3 and a molecular weight of 390.23 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126250966
Molecular FormulaC18H13Cl2N3O3
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NC(N)=O
InChIInChI=1S/C18H13Cl2N3O3/c19-15-6-3-12(8-16(15)20)10-26-14-4-1-11(2-5-14)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-
InChIKeyIRZUKRCFCRCEPV-QPEQYQDCSA-N
XLogP3.67
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.67
H-Bond Donors ≤ 52
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

(Z)-2-cyano-N-cyclopentyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 17278002
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 2371140
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250187
(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
ethyl N-[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]carbamate
CID 177387201
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 126246199

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126250966) is (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is IRZUKRCFCRCEPV-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H13Cl2N3O3/c19-15-6-3-12(8-16(15)20)10-26-14-4-1-11(2-5-14)7-13(9-21)17(24)23-18(22)25/h1-8H,10H2,(H3,22,23,24,25)/b13-7-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 390.23 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126250966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).