1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate

C24H31NO3 — CID 20588554

IUPAC1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate
SMILESCC(CCCc1ccccc1)C(C)C1OC1C(C)OC(=O)Nc1ccccc1
InChIInChI=1S/C24H31NO3/c1-17(11-10-14-20-12-6-4-7-13-20)18(2)22-23(28-22)19(3)27-24(26)25-21-15-8-5-9-16-21/h4-9,12-13,15-19,22-23H,10-11,14H2,1-3H3,(H,25,26)
InChIKeyMDBAFHIYBYKAFD-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.69
Rot. Bonds9

About 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate

1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate (PubChem CID 20588554) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate
PubChem CID20588554
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate
SMILESCC(CCCc1ccccc1)C(C)C1OC1C(C)OC(=O)Nc1ccccc1
InChIInChI=1S/C24H31NO3/c1-17(11-10-14-20-12-6-4-7-13-20)18(2)22-23(28-22)19(3)27-24(26)25-21-15-8-5-9-16-21/h4-9,12-13,15-19,22-23H,10-11,14H2,1-3H3,(H,25,26)
InChIKeyMDBAFHIYBYKAFD-UHFFFAOYSA-N
XLogP5.69
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate?
The IUPAC name of 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate (CID 20588554) is 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate.
What is the SMILES notation for 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate?
The canonical SMILES for 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate is CC(CCCc1ccccc1)C(C)C1OC1C(C)OC(=O)Nc1ccccc1.
What is the InChIKey of 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate?
The InChIKey is MDBAFHIYBYKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-17(11-10-14-20-12-6-4-7-13-20)18(2)22-23(28-22)19(3)27-24(26)25-21-15-8-5-9-16-21/h4-9,12-13,15-19,22-23H,10-11,14H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate?
1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate has a molecular weight of 381.52 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-6-phenylhexan-2-yl)oxiran-2-yl]ethyl N-phenylcarbamate is sourced from PubChem (CID 20588554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).