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

C17H15BrO3 — CID 76999983

IUPAC3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Br)ccc1Oc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C17H15BrO3/c1-11-9-13(4-8-17(19)20)3-6-15(11)21-16-7-5-14(18)10-12(16)2/h3-10H,1-2H3,(H,19,20)
InChIKeyLWPPAPHAYUUXDY-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.96
Rot. Bonds4

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

3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76999983) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
PubChem CID76999983
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Br)ccc1Oc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C17H15BrO3/c1-11-9-13(4-8-17(19)20)3-6-15(11)21-16-7-5-14(18)10-12(16)2/h3-10H,1-2H3,(H,19,20)
InChIKeyLWPPAPHAYUUXDY-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.96
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-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
3-[4-[(5-bromo-3-pyridinyl)oxy]-3-methylphenyl]prop-2-enoic acid
CID 77022550
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407763
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid (CID 76999983) is 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid is Cc1cc(Br)ccc1Oc1ccc(C=CC(=O)O)cc1C.
What is the InChIKey of 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is LWPPAPHAYUUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-11-9-13(4-8-17(19)20)3-6-15(11)21-16-7-5-14(18)10-12(16)2/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid?
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76999983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).