(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide

C16H13BrFNO2 — CID 134717207

IUPAC(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO2/c17-13-4-7-15(12(9-13)3-8-16(19)20)21-10-11-1-5-14(18)6-2-11/h1-9H,10H2,(H2,19,20)/b8-3+
InChIKeyZBKZDZQONHZTPR-FPYGCLRLSA-N
MW350.19 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide

(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 134717207) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID134717207
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO2/c17-13-4-7-15(12(9-13)3-8-16(19)20)21-10-11-1-5-14(18)6-2-11/h1-9H,10H2,(H2,19,20)/b8-3+
InChIKeyZBKZDZQONHZTPR-FPYGCLRLSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5407965
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-bromo-2-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986079
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
CID 102535240
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide (CID 134717207) is (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide is NC(=O)/C=C/c1cc(Br)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is ZBKZDZQONHZTPR-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-13-4-7-15(12(9-13)3-8-16(19)20)21-10-11-1-5-14(18)6-2-11/h1-9H,10H2,(H2,19,20)/b8-3+.
What are the key properties of (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 350.19 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 134717207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).