(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate

C16H13BrO3 — CID 8778589

IUPAC(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccccc1OC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H13BrO3/c1-19-14-7-2-3-8-15(14)20-16(18)10-9-12-5-4-6-13(17)11-12/h2-11H,1H3/b10-9+
InChIKeyZPZSJVFZWATNCK-MDZDMXLPSA-N
MW333.18 g/mol
LogP4.08
Rot. Bonds4

About (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate

(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 8778589) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID8778589
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCOc1ccccc1OC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H13BrO3/c1-19-14-7-2-3-8-15(14)20-16(18)10-9-12-5-4-6-13(17)11-12/h2-11H,1H3/b10-9+
InChIKeyZPZSJVFZWATNCK-MDZDMXLPSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate (CID 8778589) is (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate is COc1ccccc1OC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is ZPZSJVFZWATNCK-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-19-14-7-2-3-8-15(14)20-16(18)10-9-12-5-4-6-13(17)11-12/h2-11H,1H3/b10-9+.
What are the key properties of (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate?
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 333.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8778589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).