(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one

C18H18O2S — CID 127041913

IUPAC(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccc(/C=C/C=C/C(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H18O2S/c1-13-12-17(14(2)21-13)18(19)7-5-4-6-15-8-10-16(20-3)11-9-15/h4-12H,1-3H3/b6-4+,7-5+
InChIKeyKTAWSCYTUZFCRU-YDFGWWAZSA-N
MW298.41 g/mol
LogP4.83
Rot. Bonds5

About (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one

(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one (PubChem CID 127041913) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
PubChem CID127041913
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1ccc(/C=C/C=C/C(=O)c2cc(C)sc2C)cc1
InChIInChI=1S/C18H18O2S/c1-13-12-17(14(2)21-13)18(19)7-5-4-6-15-8-10-16(20-3)11-9-15/h4-12H,1-3H3/b6-4+,7-5+
InChIKeyKTAWSCYTUZFCRU-YDFGWWAZSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(2E,4E)-N-hydroxy-5-[4-(4-methoxyphenyl)phenyl]penta-2,4-dienamide
CID 42631047
(3E,5E)-6-(4-methoxyphenyl)hexa-1,3,5-trien-2-ol
CID 89171740
1-(6-methoxyquinolin-2-yl)-5-[4-(methylamino)phenyl]penta-2,4-dien-1-one
CID 156903673
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 8727394
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one (CID 127041913) is (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one is COc1ccc(/C=C/C=C/C(=O)c2cc(C)sc2C)cc1.
What is the InChIKey of (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one?
The InChIKey is KTAWSCYTUZFCRU-YDFGWWAZSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13-12-17(14(2)21-13)18(19)7-5-4-6-15-8-10-16(20-3)11-9-15/h4-12H,1-3H3/b6-4+,7-5+.
What are the key properties of (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one?
(2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(2,5-dimethylthiophen-3-yl)-5-(4-methoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 127041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).