3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

C17H15BrO3 — CID 76878385

IUPAC3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)C=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C17H15BrO3/c1-11-3-8-17(21-2)13(9-11)15(19)6-4-12-5-7-16(20)14(18)10-12/h3-10,20H,1-2H3
InChIKeyPBTFLKUIYHKCGC-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.37
Rot. Bonds4

About 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one

3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 76878385) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
PubChem CID76878385
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C)cc1C(=O)C=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C17H15BrO3/c1-11-3-8-17(21-2)13(9-11)15(19)6-4-12-5-7-16(20)14(18)10-12/h3-10,20H,1-2H3
InChIKeyPBTFLKUIYHKCGC-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.37
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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Related Compounds

(E)-3-(3-bromo-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7223074
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871381
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
(Z)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 159272302
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448318
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3-iodo-5-methylphenyl)prop-2-en-1-one
CID 11101941
(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 99770832

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one (CID 76878385) is 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is COc1ccc(C)cc1C(=O)C=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is PBTFLKUIYHKCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-11-3-8-17(21-2)13(9-11)15(19)6-4-12-5-7-16(20)14(18)10-12/h3-10,20H,1-2H3.
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one?
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 347.21 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).