methyl 4-(3-bromo-2-phenylpropoxy)benzoate

C17H17BrO3 — CID 65016525

IUPACmethyl 4-(3-bromo-2-phenylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1
InChIInChI=1S/C17H17BrO3/c1-20-17(19)14-7-9-16(10-8-14)21-12-15(11-18)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3
InChIKeyVZXBHJLMFAJHEH-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.03
Rot. Bonds6

About methyl 4-(3-bromo-2-phenylpropoxy)benzoate

methyl 4-(3-bromo-2-phenylpropoxy)benzoate (PubChem CID 65016525) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is methyl 4-(3-bromo-2-phenylpropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-2-phenylpropoxy)benzoate
PubChem CID65016525
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Namemethyl 4-(3-bromo-2-phenylpropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1
InChIInChI=1S/C17H17BrO3/c1-20-17(19)14-7-9-16(10-8-14)21-12-15(11-18)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3
InChIKeyVZXBHJLMFAJHEH-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507
methyl 4-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethoxy]benzoate
CID 7667328
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573
1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
CID 107715571
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
CID 7459889
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
CID 65015849

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-2-phenylpropoxy)benzoate?
The IUPAC name of methyl 4-(3-bromo-2-phenylpropoxy)benzoate (CID 65016525) is methyl 4-(3-bromo-2-phenylpropoxy)benzoate.
What is the SMILES notation for methyl 4-(3-bromo-2-phenylpropoxy)benzoate?
The canonical SMILES for methyl 4-(3-bromo-2-phenylpropoxy)benzoate is COC(=O)c1ccc(OCC(CBr)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(3-bromo-2-phenylpropoxy)benzoate?
The InChIKey is VZXBHJLMFAJHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-20-17(19)14-7-9-16(10-8-14)21-12-15(11-18)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3.
What are the key properties of methyl 4-(3-bromo-2-phenylpropoxy)benzoate?
methyl 4-(3-bromo-2-phenylpropoxy)benzoate has a molecular weight of 349.22 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-2-phenylpropoxy)benzoate is sourced from PubChem (CID 65016525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).