methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate

C28H41N3O5 — CID 22871027

About methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate

methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate (PubChem CID 22871027) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate.

Molecular Properties

• Compound Name: methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate
• PubChem CID: 22871027
• Molecular Formula: C28H41N3O5
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.30
• IUPAC Name: methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate
• SMILES: CCC(CC)C(=O)Cn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/c1=N/C(=O)OC
• InChI: InChI=1S/C28H41N3O5/c1-10-18(11-2)22(32)16-30-12-13-31(25(30)29-26(35)36-9)17-23(33)19-14-20(27(3,4)5)24(34)21(15-19)28(6,7)8/h12-15,18,34H,10-11,16-17H2,1-9H3/b29-25+
• InChIKey: VVHSQNUKUZHKLA-XLVZBRSZSA-N
• XLogP: 5.15
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate?

The IUPAC name of methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate (CID 22871027) is methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate.

What is the SMILES notation for methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate?

The canonical SMILES for methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate is CCC(CC)C(=O)Cn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/c1=N/C(=O)OC.

What is the InChIKey of methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate?

The InChIKey is VVHSQNUKUZHKLA-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-10-18(11-2)22(32)16-30-12-13-31(25(30)29-26(35)36-9)17-23(33)19-14-20(27(3,4)5)24(34)21(15-19)28(6,7)8/h12-15,18,34H,10-11,16-17H2,1-9H3/b29-25+.

What are the key properties of methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate?

methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate has a molecular weight of 499.65 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (NE)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamate is sourced from PubChem (CID 22871027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).