1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one

C31H29NOS — CID 140927748

IUPAC1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2C)c(C)c1
InChIInChI=1S/C31H29NOS/c1-4-5-12-29(33)23-15-17-25(21(2)19-23)26-18-16-24(20-22(26)3)32-27-10-6-8-13-30(27)34-31-14-9-7-11-28(31)32/h6-11,13-20H,4-5,12H2,1-3H3
InChIKeyVBICWCROWLDSIN-UHFFFAOYSA-N
MW463.65 g/mol
LogP9.28
Rot. Bonds6

About 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one

1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one (PubChem CID 140927748) has the molecular formula C31H29NOS and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one
PubChem CID140927748
Molecular FormulaC31H29NOS
Molecular Weight463.65 g/mol
Exact Mass463.20
IUPAC Name1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2C)c(C)c1
InChIInChI=1S/C31H29NOS/c1-4-5-12-29(33)23-15-17-25(21(2)19-23)26-18-16-24(20-22(26)3)32-27-10-6-8-13-30(27)34-31-14-9-7-11-28(31)32/h6-11,13-20H,4-5,12H2,1-3H3
InChIKeyVBICWCROWLDSIN-UHFFFAOYSA-N
XLogP9.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-methyl-4-(2-methyl-4-phenoxazin-10-ylphenyl)phenyl]pentan-1-one
CID 140927726
1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one
CID 140927762
1-(4-phenoxazin-10-ylphenyl)pentan-1-one
CID 140927761
1-(4-phenothiazin-10-ylphenyl)ethanone
CID 86206499
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
10-(4-butylphenyl)phenothiazine
CID 22381652
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-2-methylphenyl]-3-methylphenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960229
1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one
CID 11251489
1-[(9E)-9-(2-nonanoylfluoren-9-ylidene)fluoren-2-yl]nonan-1-one
CID 15475042

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one?
The IUPAC name of 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one (CID 140927748) is 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one.
What is the SMILES notation for 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one?
The canonical SMILES for 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one is CCCCC(=O)c1ccc(-c2ccc(N3c4ccccc4Sc4ccccc43)cc2C)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one?
The InChIKey is VBICWCROWLDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NOS/c1-4-5-12-29(33)23-15-17-25(21(2)19-23)26-18-16-24(20-22(26)3)32-27-10-6-8-13-30(27)34-31-14-9-7-11-28(31)32/h6-11,13-20H,4-5,12H2,1-3H3.
What are the key properties of 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one?
1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one has a molecular weight of 463.65 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-methyl-4-phenothiazin-10-ylphenyl)phenyl]pentan-1-one is sourced from PubChem (CID 140927748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).