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

C17H14BrClO3 — CID 91685253

IUPAC(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C17H14BrClO3/c1-21-16-10-12(6-8-17(19)20)5-7-15(16)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+
InChIKeyMDAQJKSRKACPOF-SOFGYWHQSA-N
MW381.65 g/mol
LogP4.82
Rot. Bonds6

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

(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride (PubChem CID 91685253) has the molecular formula C17H14BrClO3 and a molecular weight of 381.65 g/mol. Its IUPAC name is (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
PubChem CID91685253
Molecular FormulaC17H14BrClO3
Molecular Weight381.65 g/mol
Exact Mass379.98
IUPAC Name(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)ccc1OCc1cccc(Br)c1
InChIInChI=1S/C17H14BrClO3/c1-21-16-10-12(6-8-17(19)20)5-7-15(16)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+
InChIKeyMDAQJKSRKACPOF-SOFGYWHQSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684573
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
4-(bromomethyl)-1-[(3-bromophenyl)methoxy]-2-methoxybenzene
CID 43324722
4-[(3-bromophenyl)methoxy]-3-methoxyaniline
CID 55036826
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride (CID 91685253) is (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride is COc1cc(/C=C/C(=O)Cl)ccc1OCc1cccc(Br)c1.
What is the InChIKey of (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
The InChIKey is MDAQJKSRKACPOF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14BrClO3/c1-21-16-10-12(6-8-17(19)20)5-7-15(16)22-11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3/b8-6+.
What are the key properties of (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride?
(E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride has a molecular weight of 381.65 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91685253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).