methyl 3-(3-bromophenyl)-3-phenylpropanoate

C16H15BrO2 — CID 166079744

IUPACmethyl 3-(3-bromophenyl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H15BrO2/c1-19-16(18)11-15(12-6-3-2-4-7-12)13-8-5-9-14(17)10-13/h2-10,15H,11H2,1H3
InChIKeyYCWJQVVQAQYKOT-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-(3-bromophenyl)-3-phenylpropanoate

methyl 3-(3-bromophenyl)-3-phenylpropanoate (PubChem CID 166079744) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-phenylpropanoate
PubChem CID166079744
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Namemethyl 3-(3-bromophenyl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H15BrO2/c1-19-16(18)11-15(12-6-3-2-4-7-12)13-8-5-9-14(17)10-13/h2-10,15H,11H2,1H3
InChIKeyYCWJQVVQAQYKOT-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
CID 166078844
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
CID 68861696
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(3-bromophenyl)propanoate
CID 120987190

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-phenylpropanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-phenylpropanoate (CID 166079744) is methyl 3-(3-bromophenyl)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-phenylpropanoate?
The InChIKey is YCWJQVVQAQYKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-19-16(18)11-15(12-6-3-2-4-7-12)13-8-5-9-14(17)10-13/h2-10,15H,11H2,1H3.
What are the key properties of methyl 3-(3-bromophenyl)-3-phenylpropanoate?
methyl 3-(3-bromophenyl)-3-phenylpropanoate has a molecular weight of 319.20 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-phenylpropanoate is sourced from PubChem (CID 166079744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).