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

C18H12Cl3N3O3 — CID 126250187

IUPAC(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H12Cl3N3O3/c19-13-3-1-10(2-4-13)9-27-16-14(20)6-11(7-15(16)21)5-12(8-22)17(25)24-18(23)26/h1-7H,9H2,(H3,23,24,25,26)/b12-5-
InChIKeyWGKIQOCITVLWJV-XGICHPGQSA-N
MW424.67 g/mol
LogP4.33
Rot. Bonds5

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

(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126250187) has the molecular formula C18H12Cl3N3O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126250187
Molecular FormulaC18H12Cl3N3O3
Molecular Weight424.67 g/mol
Exact Mass422.99
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H12Cl3N3O3/c19-13-3-1-10(2-4-13)9-27-16-14(20)6-11(7-15(16)21)5-12(8-22)17(25)24-18(23)26/h1-7H,9H2,(H3,23,24,25,26)/b12-5-
InChIKeyWGKIQOCITVLWJV-XGICHPGQSA-N
XLogP4.33
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.33
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)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534579
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126245329
(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
(Z)-N-carbamoyl-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250966
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 126246199
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide (CID 126250187) is (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is WGKIQOCITVLWJV-XGICHPGQSA-N. The full InChI is InChI=1S/C18H12Cl3N3O3/c19-13-3-1-10(2-4-13)9-27-16-14(20)6-11(7-15(16)21)5-12(8-22)17(25)24-18(23)26/h1-7H,9H2,(H3,23,24,25,26)/b12-5-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 424.67 g/mol, XLogP of 4.33, 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-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126250187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).