(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C17H13BrF3NO3 — CID 16552810

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OC(F)F
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-8-10(2-6-14(15)25-17(20)21)3-7-16(23)22-13-5-4-11(18)9-12(13)19/h2-9,17H,1H3,(H,22,23)/b7-3+
InChIKeyQGNCJCGPLRMNPT-XVNBXDOJSA-N
MW416.19 g/mol
LogP4.85
Rot. Bonds6

About (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 16552810) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID16552810
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OC(F)F
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-8-10(2-6-14(15)25-17(20)21)3-7-16(23)22-13-5-4-11(18)9-12(13)19/h2-9,17H,1H3,(H,22,23)/b7-3+
InChIKeyQGNCJCGPLRMNPT-XVNBXDOJSA-N
XLogP4.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26699608
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 53267331
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 16552810) is (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OC(F)F.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is QGNCJCGPLRMNPT-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c1-24-15-8-10(2-6-14(15)25-17(20)21)3-7-16(23)22-13-5-4-11(18)9-12(13)19/h2-9,17H,1H3,(H,22,23)/b7-3+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 416.19 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 16552810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).