methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate

C16H13BrO2 — CID 102281008

IUPACmethyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H13BrO2/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11H,1H3/b15-11+
InChIKeyAGTLYKSWIAZMST-RVDMUPIBSA-N
MW317.18 g/mol
LogP4.16
Rot. Bonds3

About methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate

methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate (PubChem CID 102281008) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
PubChem CID102281008
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Namemethyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H13BrO2/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11H,1H3/b15-11+
InChIKeyAGTLYKSWIAZMST-RVDMUPIBSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
methyl 3-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-2-phenylprop-2-enoate
CID 169366680
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
methyl 2-phenyl-3-thiophen-2-ylprop-2-enoate
CID 2764285
methyl 2-phenylpenta-2,4-dienoate
CID 73023142

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate (CID 102281008) is methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate is COC(=O)/C(=C/c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate?
The InChIKey is AGTLYKSWIAZMST-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-16(18)15(13-5-3-2-4-6-13)11-12-7-9-14(17)10-8-12/h2-11H,1H3/b15-11+.
What are the key properties of methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate?
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate has a molecular weight of 317.18 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 102281008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).