6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one

C19H18Cl3NO2S — CID 20539979

IUPAC6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3cc(Cl)c(Cl)cc3Cl)ccc2N1
InChIInChI=1S/C19H18Cl3NO2S/c20-14-10-16(22)18(11-15(14)21)26-8-2-1-7-25-13-4-5-17-12(9-13)3-6-19(24)23-17/h4-5,9-11H,1-3,6-8H2,(H,23,24)
InChIKeyNEWDMALZFFQYSA-UHFFFAOYSA-N
MW430.78 g/mol
LogP6.48
Rot. Bonds7

About 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20539979) has the molecular formula C19H18Cl3NO2S and a molecular weight of 430.78 g/mol. Its IUPAC name is 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID20539979
Molecular FormulaC19H18Cl3NO2S
Molecular Weight430.78 g/mol
Exact Mass429.01
IUPAC Name6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCSc3cc(Cl)c(Cl)cc3Cl)ccc2N1
InChIInChI=1S/C19H18Cl3NO2S/c20-14-10-16(22)18(11-15(14)21)26-8-2-1-7-25-13-4-5-17-12(9-13)3-6-19(24)23-17/h4-5,9-11H,1-3,6-8H2,(H,23,24)
InChIKeyNEWDMALZFFQYSA-UHFFFAOYSA-N
XLogP6.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.78
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(2-methoxyphenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540046
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127
6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614
6-[4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540110
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 173420924

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 20539979) is 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCSc3cc(Cl)c(Cl)cc3Cl)ccc2N1.
What is the InChIKey of 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NEWDMALZFFQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO2S/c20-14-10-16(22)18(11-15(14)21)26-8-2-1-7-25-13-4-5-17-12(9-13)3-6-19(24)23-17/h4-5,9-11H,1-3,6-8H2,(H,23,24).
What are the key properties of 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 430.78 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20539979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).