(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

C17H15BrO2 — CID 7574735

IUPAC(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H15BrO2/c1-13-5-7-14(8-6-13)9-10-17(19)20-12-15-3-2-4-16(18)11-15/h2-11H,12H2,1H3/b10-9+
InChIKeyNPLNFWBYTVDMJF-MDZDMXLPSA-N
MW331.21 g/mol
LogP4.51
Rot. Bonds4

About (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7574735) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7574735
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H15BrO2/c1-13-5-7-14(8-6-13)9-10-17(19)20-12-15-3-2-4-16(18)11-15/h2-11H,12H2,1H3/b10-9+
InChIKeyNPLNFWBYTVDMJF-MDZDMXLPSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
(E)-3-[4-[(3-bromophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684573
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 76861544
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 7574735) is (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCc2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NPLNFWBYTVDMJF-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-13-5-7-14(8-6-13)9-10-17(19)20-12-15-3-2-4-16(18)11-15/h2-11H,12H2,1H3/b10-9+.
What are the key properties of (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
(3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7574735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).