(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride

C16H11BrClFO2 — CID 91684716

IUPAC(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H11BrClFO2/c17-14-9-11(4-8-16(18)20)3-7-15(14)21-10-12-1-5-13(19)6-2-12/h1-9H,10H2/b8-4+
InChIKeyCTZYWKXUYMSGPQ-XBXARRHUSA-N
MW369.62 g/mol
LogP4.95
Rot. Bonds5

About (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride

(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride (PubChem CID 91684716) has the molecular formula C16H11BrClFO2 and a molecular weight of 369.62 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
PubChem CID91684716
Molecular FormulaC16H11BrClFO2
Molecular Weight369.62 g/mol
Exact Mass367.96
IUPAC Name(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C16H11BrClFO2/c17-14-9-11(4-8-16(18)20)3-7-15(14)21-10-12-1-5-13(19)6-2-12/h1-9H,10H2/b8-4+
InChIKeyCTZYWKXUYMSGPQ-XBXARRHUSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684714
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685524
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]-N,N-dimethylprop-2-enamide
CID 94760146

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride (CID 91684716) is (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is CTZYWKXUYMSGPQ-XBXARRHUSA-N. The full InChI is InChI=1S/C16H11BrClFO2/c17-14-9-11(4-8-16(18)20)3-7-15(14)21-10-12-1-5-13(19)6-2-12/h1-9H,10H2/b8-4+.
What are the key properties of (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride?
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 369.62 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91684716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).