(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate

C16H13BrO2 — CID 922289

IUPAC(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)ccc1Br
InChIInChI=1S/C16H13BrO2/c1-12-11-14(8-9-15(12)17)19-16(18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyOEYXPUOHEKWUFQ-JXMROGBWSA-N
MW317.18 g/mol
LogP4.38
Rot. Bonds3

About (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate

(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 922289) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
PubChem CID922289
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)ccc1Br
InChIInChI=1S/C16H13BrO2/c1-12-11-14(8-9-15(12)17)19-16(18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+
InChIKeyOEYXPUOHEKWUFQ-JXMROGBWSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
CID 6125282
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
[4-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 67745574
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate (CID 922289) is (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate is Cc1cc(OC(=O)/C=C/c2ccccc2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is OEYXPUOHEKWUFQ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-12-11-14(8-9-15(12)17)19-16(18)10-7-13-5-3-2-4-6-13/h2-11H,1H3/b10-7+.
What are the key properties of (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate?
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 317.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 922289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).