(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C16H12BrClO3 — CID 6159134

IUPAC(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1
InChIInChI=1S/C16H12BrClO3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(18)9-14(17)16(13)20/h2-9,20H,1H3/b7-4+
InChIKeyHRQZDRHJMSZPNM-QPJJXVBHSA-N
MW367.63 g/mol
LogP4.71
Rot. Bonds4

About (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6159134) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6159134
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1
InChIInChI=1S/C16H12BrClO3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(18)9-14(17)16(13)20/h2-9,20H,1H3/b7-4+
InChIKeyHRQZDRHJMSZPNM-QPJJXVBHSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 6159134) is (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Br)c2O)cc1.
What is the InChIKey of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HRQZDRHJMSZPNM-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(18)9-14(17)16(13)20/h2-9,20H,1H3/b7-4+.
What are the key properties of (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 367.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6159134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).