1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one

C31H37NO2 — CID 118530705

IUPAC1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(N(c2ccc(C(=O)CCCC)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H37NO2/c1-5-7-9-30(33)25-13-19-28(20-14-25)32(27-17-11-24(12-18-27)23(3)4)29-21-15-26(16-22-29)31(34)10-8-6-2/h11-23H,5-10H2,1-4H3
InChIKeyXBOUGRFITRUYNH-UHFFFAOYSA-N
MW455.64 g/mol
LogP9.03
Rot. Bonds12

About 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one

1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one (PubChem CID 118530705) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
PubChem CID118530705
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(N(c2ccc(C(=O)CCCC)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H37NO2/c1-5-7-9-30(33)25-13-19-28(20-14-25)32(27-17-11-24(12-18-27)23(3)4)29-21-15-26(16-22-29)31(34)10-8-6-2/h11-23H,5-10H2,1-4H3
InChIKeyXBOUGRFITRUYNH-UHFFFAOYSA-N
XLogP9.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
5-oxo-5-(4-propan-2-ylphenyl)pentanoate
CID 7022366
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
2-(butylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101344
1-(2-chloro-5-propan-2-ylphenyl)pentan-1-one
CID 83988511
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one?
The IUPAC name of 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one (CID 118530705) is 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one?
The canonical SMILES for 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one is CCCCC(=O)c1ccc(N(c2ccc(C(=O)CCCC)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one?
The InChIKey is XBOUGRFITRUYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-5-7-9-30(33)25-13-19-28(20-14-25)32(27-17-11-24(12-18-27)23(3)4)29-21-15-26(16-22-29)31(34)10-8-6-2/h11-23H,5-10H2,1-4H3.
What are the key properties of 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one?
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one has a molecular weight of 455.64 g/mol, XLogP of 9.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one is sourced from PubChem (CID 118530705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).