3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid

C16H13BrO3 — CID 77013893

IUPAC3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2cccc(C=CC(=O)O)c2)c(Br)c1
InChIInChI=1S/C16H13BrO3/c1-11-5-7-15(14(17)9-11)20-13-4-2-3-12(10-13)6-8-16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyVDGPELZOPSWKFF-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.65
Rot. Bonds4

About 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid

3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid (PubChem CID 77013893) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
PubChem CID77013893
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2cccc(C=CC(=O)O)c2)c(Br)c1
InChIInChI=1S/C16H13BrO3/c1-11-5-7-15(14(17)9-11)20-13-4-2-3-12(10-13)6-8-16(18)19/h2-10H,1H3,(H,18,19)
InChIKeyVDGPELZOPSWKFF-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
CID 77013854
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid (CID 77013893) is 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid is Cc1ccc(Oc2cccc(C=CC(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is VDGPELZOPSWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-11-5-7-15(14(17)9-11)20-13-4-2-3-12(10-13)6-8-16(18)19/h2-10H,1H3,(H,18,19).
What are the key properties of 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid?
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 333.18 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).