3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid

C16H13BrO3 — CID 2763530

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyFHMDTYSXDYQHMO-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.13
Rot. Bonds5

About 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid

3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 2763530) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID2763530
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)
InChIKeyFHMDTYSXDYQHMO-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid (CID 2763530) is 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is FHMDTYSXDYQHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[4-[(4-bromophenyl)methoxy]phenyl]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-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2763530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).