[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

C24H31NO3 — CID 2104127

IUPAC[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCC(C)c1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C24H31NO3/c1-15(2)19-10-13-21(22(14-19)16(3)4)23(26)17(5)28-24(27)18-8-11-20(12-9-18)25(6)7/h8-17H,1-7H3/t17-/m0/s1
InChIKeyXPWFEHXNSOKTRU-KRWDZBQOSA-N
MW381.52 g/mol
LogP5.43
Rot. Bonds7

About [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate

[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (PubChem CID 2104127) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
PubChem CID2104127
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
SMILESCC(C)c1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C24H31NO3/c1-15(2)19-10-13-21(22(14-19)16(3)4)23(26)17(5)28-24(27)18-8-11-20(12-9-18)25(6)7/h8-17H,1-7H3/t17-/m0/s1
InChIKeyXPWFEHXNSOKTRU-KRWDZBQOSA-N
XLogP5.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[2,4-di(propan-2-yl)phenyl]-(4-iodophenyl)methanone
CID 63492494
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(dimethylamino)benzoate
CID 18090949
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531734
ethane;pentan-3-yl 4-(dimethylamino)benzoate
CID 142196219
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate (CID 2104127) is [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is CC(C)c1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N(C)C)cc2)c(C(C)C)c1.
What is the InChIKey of [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
The InChIKey is XPWFEHXNSOKTRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15(2)19-10-13-21(22(14-19)16(3)4)23(26)17(5)28-24(27)18-8-11-20(12-9-18)25(6)7/h8-17H,1-7H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate?
[(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate has a molecular weight of 381.52 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2,4-di(propan-2-yl)phenyl]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).