(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C19H18O3S — CID 92861209

IUPAC(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2ccc(C#CC(C)(C)O)s2)cc1
InChIInChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3/b10-6-
InChIKeyUMZPMYMOXIMCOM-POHAHGRESA-N
MW326.42 g/mol
LogP3.78
Rot. Bonds4

About (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 92861209) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID92861209
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2ccc(C#CC(C)(C)O)s2)cc1
InChIInChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3/b10-6-
InChIKeyUMZPMYMOXIMCOM-POHAHGRESA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-cyclohexylprop-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 2779305
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(3,5-dimethoxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 27819445
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 92861209) is (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C\C(=O)c2ccc(C#CC(C)(C)O)s2)cc1.
What is the InChIKey of (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is UMZPMYMOXIMCOM-POHAHGRESA-N. The full InChI is InChI=1S/C19H18O3S/c1-19(2,21)13-12-16-9-11-18(23-16)17(20)10-6-14-4-7-15(22-3)8-5-14/h4-11,21H,1-3H3/b10-6-.
What are the key properties of (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 92861209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).