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

C16H12BrClO2 — CID 91684573

IUPAC(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrClO2/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2/b9-6+
InChIKeyQBUCIDNZFKMEBO-RMKNXTFCSA-N
MW351.63 g/mol
LogP4.81
Rot. Bonds5

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

(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride (PubChem CID 91684573) has the molecular formula C16H12BrClO2 and a molecular weight of 351.63 g/mol. Its IUPAC name is (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
PubChem CID91684573
Molecular FormulaC16H12BrClO2
Molecular Weight351.63 g/mol
Exact Mass349.97
IUPAC Name(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrClO2/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2/b9-6+
InChIKeyQBUCIDNZFKMEBO-RMKNXTFCSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.81
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

3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685253
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 175884852
1-bromo-3-[(4-chlorophenoxy)methyl]benzene
CID 60643956
4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7574735
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride (CID 91684573) is (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(OCc2cccc(Br)c2)cc1.
What is the InChIKey of (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is QBUCIDNZFKMEBO-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12BrClO2/c17-14-3-1-2-13(10-14)11-20-15-7-4-12(5-8-15)6-9-16(18)19/h1-10H,11H2/b9-6+.
What are the key properties of (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride?
(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 351.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91684573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).