(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid

C16H12BrClO3 — CID 105407763

IUPAC(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C16H12BrClO3/c1-10-2-3-11(4-7-16(19)20)8-14(10)21-15-9-12(17)5-6-13(15)18/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyQWOLLZZJSZAKID-QPJJXVBHSA-N
MW367.63 g/mol
LogP5.30
Rot. Bonds4

About (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid (PubChem CID 105407763) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
PubChem CID105407763
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C16H12BrClO3/c1-10-2-3-11(4-7-16(19)20)8-14(10)21-15-9-12(17)5-6-13(15)18/h2-9H,1H3,(H,19,20)/b7-4+
InChIKeyQWOLLZZJSZAKID-QPJJXVBHSA-N
XLogP5.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.63
LogP ≤ 55.30
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-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
3-[4-(4-bromo-2-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 76999983
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]prop-2-enoic acid
CID 77000164
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77015157
(E)-3-[6-(4-bromo-2-chlorophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80638506
1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
CID 107284741
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid (CID 105407763) is (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1Oc1cc(Br)ccc1Cl.
What is the InChIKey of (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is QWOLLZZJSZAKID-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-10-2-3-11(4-7-16(19)20)8-14(10)21-15-9-12(17)5-6-13(15)18/h2-9H,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 367.63 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-bromo-2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 105407763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).