2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide

C52H54N2O6 — CID 161136696

IUPAC2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide
SMILESCC(C)(C)c1cccc(C(=O)N(c2ccccc2)c2ccc(OCC3CO3)cc2)c1.CC(C)(C)c1ccccc1C(=O)N(c1ccccc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C26H27NO3/c1-26(2,3)20-9-7-8-19(16-20)25(28)27(21-10-5-4-6-11-21)22-12-14-23(15-13-22)29-17-24-18-30-24;1-26(2,3)24-12-8-7-11-23(24)25(28)27(19-9-5-4-6-10-19)20-13-15-21(16-14-20)29-17-22-18-30-22/h4-16,24H,17-18H2,1-3H3;4-16,22H,17-18H2,1-3H3
InChIKeyUMWVDFVAXVHECM-UHFFFAOYSA-N
MW803.01 g/mol
LogP11.48
Rot. Bonds12

About 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide

2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide (PubChem CID 161136696) has the molecular formula C52H54N2O6 and a molecular weight of 803.01 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide
PubChem CID161136696
Molecular FormulaC52H54N2O6
Molecular Weight803.01 g/mol
Exact Mass802.40
IUPAC Name2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide
SMILESCC(C)(C)c1cccc(C(=O)N(c2ccccc2)c2ccc(OCC3CO3)cc2)c1.CC(C)(C)c1ccccc1C(=O)N(c1ccccc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C26H27NO3/c1-26(2,3)20-9-7-8-19(16-20)25(28)27(21-10-5-4-6-11-21)22-12-14-23(15-13-22)29-17-24-18-30-24;1-26(2,3)24-12-8-7-11-23(24)25(28)27(19-9-5-4-6-10-19)20-13-15-21(16-14-20)29-17-22-18-30-22/h4-16,24H,17-18H2,1-3H3;4-16,22H,17-18H2,1-3H3
InChIKeyUMWVDFVAXVHECM-UHFFFAOYSA-N
XLogP11.48
TPSA84.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide?
The IUPAC name of 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide (CID 161136696) is 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide.
What is the SMILES notation for 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide?
The canonical SMILES for 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide is CC(C)(C)c1cccc(C(=O)N(c2ccccc2)c2ccc(OCC3CO3)cc2)c1.CC(C)(C)c1ccccc1C(=O)N(c1ccccc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide?
The InChIKey is UMWVDFVAXVHECM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27NO3/c1-26(2,3)20-9-7-8-19(16-20)25(28)27(21-10-5-4-6-11-21)22-12-14-23(15-13-22)29-17-24-18-30-24;1-26(2,3)24-12-8-7-11-23(24)25(28)27(19-9-5-4-6-10-19)20-13-15-21(16-14-20)29-17-22-18-30-22/h4-16,24H,17-18H2,1-3H3;4-16,22H,17-18H2,1-3H3.
What are the key properties of 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide?
2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide has a molecular weight of 803.01 g/mol, XLogP of 11.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide;3-tert-butyl-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-phenylbenzamide is sourced from PubChem (CID 161136696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).