(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C17H15BrO3 — CID 6272407

IUPAC(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2ccc(/C=C/C(=O)O)cc2Br)cc1
InChIInChI=1S/C17H15BrO3/c1-12-2-4-14(5-3-12)11-21-16-8-6-13(10-15(16)18)7-9-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b9-7+
InChIKeyPMTSIATZCIJGHZ-VQHVLOKHSA-N
MW347.21 g/mol
LogP4.43
Rot. Bonds5

About (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6272407) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6272407
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2ccc(/C=C/C(=O)O)cc2Br)cc1
InChIInChI=1S/C17H15BrO3/c1-12-2-4-14(5-3-12)11-21-16-8-6-13(10-15(16)18)7-9-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b9-7+
InChIKeyPMTSIATZCIJGHZ-VQHVLOKHSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.43
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-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 55145814
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
3-[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 76983122
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6272407) is (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1ccc(COc2ccc(/C=C/C(=O)O)cc2Br)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is PMTSIATZCIJGHZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12-2-4-14(5-3-12)11-21-16-8-6-13(10-15(16)18)7-9-17(19)20/h2-10H,11H2,1H3,(H,19,20)/b9-7+.
What are the key properties of (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6272407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).