(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid

C16H12BrFO3 — CID 43313419

IUPAC(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(F)cc2/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C16H12BrFO3/c1-10-2-5-15(13(17)8-10)21-14-6-4-12(18)9-11(14)3-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-3+
InChIKeyJKMNLMBZCBPWRF-XVNBXDOJSA-N
MW351.17 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313419) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313419
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESCc1ccc(Oc2ccc(F)cc2/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C16H12BrFO3/c1-10-2-5-15(13(17)8-10)21-14-6-4-12(18)9-11(14)3-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-3+
InChIKeyJKMNLMBZCBPWRF-XVNBXDOJSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.79
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

(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[6-(2-bromo-4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 80632966
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
2-bromo-1-(4-fluorophenoxy)-4-methylbenzene
CID 59982340
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 43313419) is (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid is Cc1ccc(Oc2ccc(F)cc2/C=C/C(=O)O)c(Br)c1.
What is the InChIKey of (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is JKMNLMBZCBPWRF-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-10-2-5-15(13(17)8-10)21-14-6-4-12(18)9-11(14)3-7-16(19)20/h2-9H,1H3,(H,19,20)/b7-3+.
What are the key properties of (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 351.17 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).