(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one

C14H12O4S — CID 176768110

IUPAC(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(O)ccc2O)s1
InChIInChI=1S/C14H12O4S/c1-18-14-7-6-13(19-14)12(17)4-2-9-8-10(15)3-5-11(9)16/h2-8,15-16H,1H3/b4-2+
InChIKeyCDMLVEWZPKKFMK-DUXPYHPUSA-N
MW276.31 g/mol
LogP3.06
Rot. Bonds4

About (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one

(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one (PubChem CID 176768110) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one
PubChem CID176768110
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(O)ccc2O)s1
InChIInChI=1S/C14H12O4S/c1-18-14-7-6-13(19-14)12(17)4-2-9-8-10(15)3-5-11(9)16/h2-8,15-16H,1H3/b4-2+
InChIKeyCDMLVEWZPKKFMK-DUXPYHPUSA-N
XLogP3.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxythiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4507723
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102469351
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
CID 67020173
1-(2,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 3981090
2-[(Z)-3-methylbut-1-enyl]benzene-1,4-diol
CID 145071373
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one (CID 176768110) is (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(O)ccc2O)s1.
What is the InChIKey of (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one?
The InChIKey is CDMLVEWZPKKFMK-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H12O4S/c1-18-14-7-6-13(19-14)12(17)4-2-9-8-10(15)3-5-11(9)16/h2-8,15-16H,1H3/b4-2+.
What are the key properties of (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one?
(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one has a molecular weight of 276.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 176768110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).