[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate

C27H27NO4 — CID 18226931

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C27H27NO4/c1-18-14-20(3)23(15-19(18)2)25(29)17-32-26(30)16-24(21-10-6-4-7-11-21)28-27(31)22-12-8-5-9-13-22/h4-15,24H,16-17H2,1-3H3,(H,28,31)
InChIKeyVRXSOZNSTQUOJI-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.90
Rot. Bonds8

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate (PubChem CID 18226931) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
PubChem CID18226931
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C27H27NO4/c1-18-14-20(3)23(15-19(18)2)25(29)17-32-26(30)16-24(21-10-6-4-7-11-21)28-27(31)22-12-8-5-9-13-22/h4-15,24H,16-17H2,1-3H3,(H,28,31)
InChIKeyVRXSOZNSTQUOJI-UHFFFAOYSA-N
XLogP4.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2R)-2-benzamidopropanoate
CID 2593672
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2607431
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2111884
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503859
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 16503850
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate (CID 18226931) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate is Cc1cc(C)c(C(=O)COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate?
The InChIKey is VRXSOZNSTQUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18-14-20(3)23(15-19(18)2)25(29)17-32-26(30)16-24(21-10-6-4-7-11-21)28-27(31)22-12-8-5-9-13-22/h4-15,24H,16-17H2,1-3H3,(H,28,31).
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate has a molecular weight of 429.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 18226931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).