1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C20H22O3S — CID 75923420

IUPAC1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(OC(C)C)cc2)ccc1SC
InChIInChI=1S/C20H22O3S/c1-14(2)23-17-9-5-15(6-10-17)7-11-18(21)16-8-12-20(24-4)19(13-16)22-3/h5-14H,1-4H3
InChIKeyUADJDSNKLOXNIM-UHFFFAOYSA-N
MW342.46 g/mol
LogP5.10
Rot. Bonds7

About 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 75923420) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID75923420
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(OC(C)C)cc2)ccc1SC
InChIInChI=1S/C20H22O3S/c1-14(2)23-17-9-5-15(6-10-17)7-11-18(21)16-8-12-20(24-4)19(13-16)22-3/h5-14H,1-4H3
InChIKeyUADJDSNKLOXNIM-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
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-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 75923420) is 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C=Cc2ccc(OC(C)C)cc2)ccc1SC.
What is the InChIKey of 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is UADJDSNKLOXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-14(2)23-17-9-5-15(6-10-17)7-11-18(21)16-8-12-20(24-4)19(13-16)22-3/h5-14H,1-4H3.
What are the key properties of 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 342.46 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 75923420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).