6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one

C26H26ClNO3S — CID 173258112

IUPAC6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one
SMILESCOc1ccc(CC(=O)CCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C26H26ClNO3S/c1-30-23-12-10-18(16-24(23)31-2)15-20(29)7-5-6-14-28-21-8-3-4-9-25(21)32-26-13-11-19(27)17-22(26)28/h3-4,8-13,16-17H,5-7,14-15H2,1-2H3
InChIKeyRVAGOKLZKSAYSW-UHFFFAOYSA-N
MW468.02 g/mol
LogP6.94
Rot. Bonds9

About 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one

6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one (PubChem CID 173258112) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one
PubChem CID173258112
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Name6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one
SMILESCOc1ccc(CC(=O)CCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C26H26ClNO3S/c1-30-23-12-10-18(16-24(23)31-2)15-20(29)7-5-6-14-28-21-8-3-4-9-25(21)32-26-13-11-19(27)17-22(26)28/h3-4,8-13,16-17H,5-7,14-15H2,1-2H3
InChIKeyRVAGOKLZKSAYSW-UHFFFAOYSA-N
XLogP6.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
CID 57394228
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758159
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one?
The IUPAC name of 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one (CID 173258112) is 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one.
What is the SMILES notation for 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one?
The canonical SMILES for 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one is COc1ccc(CC(=O)CCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one?
The InChIKey is RVAGOKLZKSAYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-30-23-12-10-18(16-24(23)31-2)15-20(29)7-5-6-14-28-21-8-3-4-9-25(21)32-26-13-11-19(27)17-22(26)28/h3-4,8-13,16-17H,5-7,14-15H2,1-2H3.
What are the key properties of 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one?
6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one has a molecular weight of 468.02 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one is sourced from PubChem (CID 173258112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).