(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C16H15BrO3S — CID 60503533

IUPAC(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C)s2)cc(Br)c1O
InChIInChI=1S/C16H15BrO3S/c1-3-20-14-9-11(8-12(17)16(14)19)5-6-13(18)15-7-4-10(2)21-15/h4-9,19H,3H2,1-2H3/b6-5+
InChIKeyPMJPBUCQRXQKAU-AATRIKPKSA-N
MW367.26 g/mol
LogP4.82
Rot. Bonds5

About (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 60503533) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID60503533
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc(C)s2)cc(Br)c1O
InChIInChI=1S/C16H15BrO3S/c1-3-20-14-9-11(8-12(17)16(14)19)5-6-13(18)15-7-4-10(2)21-15/h4-9,19H,3H2,1-2H3/b6-5+
InChIKeyPMJPBUCQRXQKAU-AATRIKPKSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
(E)-3-(2-ethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503498
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213036
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
(E)-3-(4-ethylphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555225
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 9448472
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555091
3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 60503533) is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc(C)s2)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is PMJPBUCQRXQKAU-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-3-20-14-9-11(8-12(17)16(14)19)5-6-13(18)15-7-4-10(2)21-15/h4-9,19H,3H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 367.26 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 60503533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).