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

C17H15BrO2 — CID 10735231

IUPACmethyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C(/Br)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H15BrO2/c1-12-8-10-13(11-9-12)15(17(19)20-2)16(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-15+
InChIKeyLTFROTXVKOVNQS-FOCLMDBBSA-N
MW331.21 g/mol
LogP4.43
Rot. Bonds3

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

methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate (PubChem CID 10735231) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
PubChem CID10735231
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Namemethyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C(/Br)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H15BrO2/c1-12-8-10-13(11-9-12)15(17(19)20-2)16(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-15+
InChIKeyLTFROTXVKOVNQS-FOCLMDBBSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.43
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

1-[(E)-1,2-dibromo-2-phenylethenyl]-4-methylbenzene
CID 101391865
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
methyl (Z)-3-bromo-2-(methylideneamino)-3-phenylprop-2-enoate
CID 15192270
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl (Z)-3-(methoxycarbonylamino)-2,3-diphenylprop-2-enoate
CID 57388071
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 42638338
CID 157228504
CID 157228504
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate (CID 10735231) is methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate is COC(=O)/C(=C(/Br)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate?
The InChIKey is LTFROTXVKOVNQS-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-12-8-10-13(11-9-12)15(17(19)20-2)16(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-15+.
What are the key properties of methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate?
methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate has a molecular weight of 331.21 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-(4-methylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 10735231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).