3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

C14H10Br2O2S — CID 69053115

IUPAC3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H10Br2O2S/c1-8-4-13(19-7-8)12(17)3-2-9-5-10(15)14(18)11(16)6-9/h2-7,18H,1H3
InChIKeyMAKVONCOGRNHNX-UHFFFAOYSA-N
MW402.11 g/mol
LogP5.18
Rot. Bonds3

About 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 69053115) has the molecular formula C14H10Br2O2S and a molecular weight of 402.11 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID69053115
Molecular FormulaC14H10Br2O2S
Molecular Weight402.11 g/mol
Exact Mass399.88
IUPAC Name3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H10Br2O2S/c1-8-4-13(19-7-8)12(17)3-2-9-5-10(15)14(18)11(16)6-9/h2-7,18H,1H3
InChIKeyMAKVONCOGRNHNX-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.11
LogP ≤ 55.18
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-(4-hydroxy-3,5-dimethylphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 87118334
1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 59450303
(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155517602
2,6-dibromo-4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenol
CID 45257812
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503533
4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
CID 91593121
(E)-1-(4-bromothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19569640
4-[3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxy-2-methoxy-5,6-dimethylbenzoic acid
CID 86599972
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 14771932
3-(4-hydroxy-3,5-dimethylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 54355288
N-[3-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 78787133

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 69053115) is 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is Cc1csc(C(=O)C=Cc2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is MAKVONCOGRNHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2S/c1-8-4-13(19-7-8)12(17)3-2-9-5-10(15)14(18)11(16)6-9/h2-7,18H,1H3.
What are the key properties of 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 402.11 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 69053115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).