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

C18H12Br2FN3O3 — CID 126246199

IUPAC(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H12Br2FN3O3/c19-14-6-11(4-12(8-22)17(25)24-18(23)26)7-15(20)16(14)27-9-10-2-1-3-13(21)5-10/h1-7H,9H2,(H3,23,24,25,26)/b12-4-
InChIKeyJAPYHKYURKKPJR-QCDXTXTGSA-N
MW497.12 g/mol
LogP4.03
Rot. Bonds5

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

(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126246199) has the molecular formula C18H12Br2FN3O3 and a molecular weight of 497.12 g/mol. Its IUPAC name is (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID126246199
Molecular FormulaC18H12Br2FN3O3
Molecular Weight497.12 g/mol
Exact Mass494.92
IUPAC Name(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C18H12Br2FN3O3/c19-14-6-11(4-12(8-22)17(25)24-18(23)26)7-15(20)16(14)27-9-10-2-1-3-13(21)5-10/h1-7H,9H2,(H3,23,24,25,26)/b12-4-
InChIKeyJAPYHKYURKKPJR-QCDXTXTGSA-N
XLogP4.03
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.12
LogP ≤ 54.03
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)-3-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602562
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 124532221
(Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534185
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(Z)-N-carbamoyl-3-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 126248955
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126250187
(Z)-N-carbamoyl-2-cyano-3-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126256842
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
(Z)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236741
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534545

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide (CID 126246199) is (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide is N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)NC(N)=O.
What is the InChIKey of (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is JAPYHKYURKKPJR-QCDXTXTGSA-N. The full InChI is InChI=1S/C18H12Br2FN3O3/c19-14-6-11(4-12(8-22)17(25)24-18(23)26)7-15(20)16(14)27-9-10-2-1-3-13(21)5-10/h1-7H,9H2,(H3,23,24,25,26)/b12-4-.
What are the key properties of (Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide?
(Z)-N-carbamoyl-2-cyano-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 497.12 g/mol, XLogP of 4.03, 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-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126246199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).