3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid

C16H13BrO3 — CID 76899319

IUPAC3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H13BrO3/c17-14-8-4-7-13(9-10-15(18)19)16(14)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19)
InChIKeyFESANSKRLIOVNS-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.13
Rot. Bonds5

About 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid

3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 76899319) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID76899319
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H13BrO3/c17-14-8-4-7-13(9-10-15(18)19)16(14)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19)
InChIKeyFESANSKRLIOVNS-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.13
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-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[3-bromo-2-[(3-chloro-4-pyridinyl)methoxy]phenyl]prop-2-enoic acid
CID 77075478
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 115956926
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid (CID 76899319) is 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is FESANSKRLIOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-14-8-4-7-13(9-10-15(18)19)16(14)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19).
What are the key properties of 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid?
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 333.18 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 76899319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).