1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one

C31H31NO — CID 140927762

IUPAC1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2C)c(C)c1
InChIInChI=1S/C31H31NO/c1-4-5-16-31(33)25-17-19-29(23(2)21-25)30-20-18-28(22-24(30)3)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-22H,4-5,16H2,1-3H3
InChIKeyWHWFFQUOCHWSDP-UHFFFAOYSA-N
MW433.60 g/mol
LogP8.81
Rot. Bonds8

About 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one

1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one (PubChem CID 140927762) has the molecular formula C31H31NO and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one
PubChem CID140927762
Molecular FormulaC31H31NO
Molecular Weight433.60 g/mol
Exact Mass433.24
IUPAC Name1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2C)c(C)c1
InChIInChI=1S/C31H31NO/c1-4-5-16-31(33)25-17-19-29(23(2)21-25)30-20-18-28(22-24(30)3)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-22H,4-5,16H2,1-3H3
InChIKeyWHWFFQUOCHWSDP-UHFFFAOYSA-N
XLogP8.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-phenothiazin-10-ylphenyl)phenyl]pentan-1-one
CID 140927748
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-butyl-3-[4-[4-[[butyl(phenyl)carbamoyl]-ethylamino]-2-methylphenyl]-3-methylphenyl]-3-ethyl-1-phenylurea
CID 71079429
2-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone
CID 101453749
ethane;1-phenylpentan-1-one
CID 143728184
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
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-(N-phenylanilino)phenyl]phenyl]pentan-1-one?
The IUPAC name of 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one (CID 140927762) is 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one?
The canonical SMILES for 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2C)c(C)c1.
What is the InChIKey of 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one?
The InChIKey is WHWFFQUOCHWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO/c1-4-5-16-31(33)25-17-19-29(23(2)21-25)30-20-18-28(22-24(30)3)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-15,17-22H,4-5,16H2,1-3H3.
What are the key properties of 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one?
1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one has a molecular weight of 433.60 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[2-methyl-4-(N-phenylanilino)phenyl]phenyl]pentan-1-one is sourced from PubChem (CID 140927762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).