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

C17H15BrO3 — CID 76997960

IUPAC3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2c(Br)cccc2C=CC(=O)O)c1
InChIInChI=1S/C17H15BrO3/c1-12-4-2-5-13(10-12)11-21-17-14(8-9-16(19)20)6-3-7-15(17)18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHOZIUTACJXYJOY-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.43
Rot. Bonds5

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

3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 76997960) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID76997960
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cccc(COc2c(Br)cccc2C=CC(=O)O)c1
InChIInChI=1S/C17H15BrO3/c1-12-4-2-5-13(10-12)11-21-17-14(8-9-16(19)20)6-3-7-15(17)18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHOZIUTACJXYJOY-UHFFFAOYSA-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-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
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
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 76997960) is 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cccc(COc2c(Br)cccc2C=CC(=O)O)c1.
What is the InChIKey of 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HOZIUTACJXYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-12-4-2-5-13(10-12)11-21-17-14(8-9-16(19)20)6-3-7-15(17)18/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-2-[(3-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 3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).