3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

C24H24F3NO3S — CID 173398206

IUPAC3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCOc1ccc(C(C=Cc2cccc(C(F)(F)F)c2)=CC(=O)N2CCSCC2)cc1OC
InChIInChI=1S/C24H24F3NO3S/c1-30-21-9-8-18(15-22(21)31-2)19(16-23(29)28-10-12-32-13-11-28)7-6-17-4-3-5-20(14-17)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3
InChIKeyQQDZYUHCHOHZKH-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.39
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one

3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (PubChem CID 173398206) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
PubChem CID173398206
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
SMILESCOc1ccc(C(C=Cc2cccc(C(F)(F)F)c2)=CC(=O)N2CCSCC2)cc1OC
InChIInChI=1S/C24H24F3NO3S/c1-30-21-9-8-18(15-22(21)31-2)19(16-23(29)28-10-12-32-13-11-28)7-6-17-4-3-5-20(14-17)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3
InChIKeyQQDZYUHCHOHZKH-UHFFFAOYSA-N
XLogP5.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2Z,4E)-3-(4-methoxy-3-methylphenyl)-1-thiomorpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 88633587
3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
CID 154364609
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 55746686
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
(2E)-1-thiomorpholin-4-yl-5,5-bis[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 25059376
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(3,4-dimethylphenyl)-1-morpholin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dien-1-one
CID 173398189
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one (CID 173398206) is 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is COc1ccc(C(C=Cc2cccc(C(F)(F)F)c2)=CC(=O)N2CCSCC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
The InChIKey is QQDZYUHCHOHZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-30-21-9-8-18(15-22(21)31-2)19(16-23(29)28-10-12-32-13-11-28)7-6-17-4-3-5-20(14-17)24(25,26)27/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one?
3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one has a molecular weight of 463.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-thiomorpholin-4-yl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dien-1-one is sourced from PubChem (CID 173398206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).