2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate

C28H31NO4 — CID 90735268

IUPAC2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate
SMILESCCC(Oc1ccccc1C(=O)OCCc1ccccc1)(C(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-4-28(27(31)29-21(2)3,23-15-9-6-10-16-23)33-25-18-12-11-17-24(25)26(30)32-20-19-22-13-7-5-8-14-22/h5-18,21H,4,19-20H2,1-3H3,(H,29,31)
InChIKeyDEDGVLFJXKUSML-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.30
Rot. Bonds10

About 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate

2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate (PubChem CID 90735268) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate
PubChem CID90735268
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate
SMILESCCC(Oc1ccccc1C(=O)OCCc1ccccc1)(C(=O)NC(C)C)c1ccccc1
InChIInChI=1S/C28H31NO4/c1-4-28(27(31)29-21(2)3,23-15-9-6-10-16-23)33-25-18-12-11-17-24(25)26(30)32-20-19-22-13-7-5-8-14-22/h5-18,21H,4,19-20H2,1-3H3,(H,29,31)
InChIKeyDEDGVLFJXKUSML-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 2-butoxybenzoate
CID 141306389
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887
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CID 6421945
2-phenylethyl 2-acetamidobenzoate
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2-phenylethyl 2-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 17200232
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate
CID 163678139
2-phenylethyl 2-hydroxy-3-methylbenzoate
CID 15349136
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17200296
2-phenylethyl 2-formylbenzoate
CID 10587030
propyl 2-propan-2-yloxybenzoate
CID 82186328
2-phenylethyl 2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17200308

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate?
The IUPAC name of 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate (CID 90735268) is 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate.
What is the SMILES notation for 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate?
The canonical SMILES for 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate is CCC(Oc1ccccc1C(=O)OCCc1ccccc1)(C(=O)NC(C)C)c1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate?
The InChIKey is DEDGVLFJXKUSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-4-28(27(31)29-21(2)3,23-15-9-6-10-16-23)33-25-18-12-11-17-24(25)26(30)32-20-19-22-13-7-5-8-14-22/h5-18,21H,4,19-20H2,1-3H3,(H,29,31).
What are the key properties of 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate?
2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate has a molecular weight of 445.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate is sourced from PubChem (CID 90735268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).