(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

C18H13Br2FN2O2 — CID 126053246

IUPAC(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13Br2FN2O2/c1-2-25-17-11(8-13(19)9-16(17)20)7-12(10-22)18(24)23-15-5-3-14(21)4-6-15/h3-9H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyMOFTYHSQAHNLEC-KPKJPENVSA-N
MW468.12 g/mol
LogP5.30
Rot. Bonds5

About (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126053246) has the molecular formula C18H13Br2FN2O2 and a molecular weight of 468.12 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126053246
Molecular FormulaC18H13Br2FN2O2
Molecular Weight468.12 g/mol
Exact Mass465.93
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13Br2FN2O2/c1-2-25-17-11(8-13(19)9-16(17)20)7-12(10-22)18(24)23-15-5-3-14(21)4-6-15/h3-9H,2H2,1H3,(H,23,24)/b12-7+
InChIKeyMOFTYHSQAHNLEC-KPKJPENVSA-N
XLogP5.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.12
LogP ≤ 55.30
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

methyl 4-[[(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126052714
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126254033
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126056509
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3286378
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126265201
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (CID 126053246) is (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is MOFTYHSQAHNLEC-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13Br2FN2O2/c1-2-25-17-11(8-13(19)9-16(17)20)7-12(10-22)18(24)23-15-5-3-14(21)4-6-15/h3-9H,2H2,1H3,(H,23,24)/b12-7+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 468.12 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).