[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate

C30H43N3O7 — CID 74012428

About [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate

[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate (PubChem CID 74012428) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate.

Molecular Properties

• Compound Name: [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate
• PubChem CID: 74012428
• Molecular Formula: C30H43N3O7
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.31
• IUPAC Name: [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate
• SMILES: CCC(CC)C(=O)Cn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1=NC(=O)OCOC(C)=O
• InChI: InChI=1S/C30H43N3O7/c1-10-20(11-2)24(35)16-32-12-13-33(27(32)31-28(38)40-18-39-19(3)34)17-25(36)21-14-22(29(4,5)6)26(37)23(15-21)30(7,8)9/h12-15,20,37H,10-11,16-18H2,1-9H3
• InChIKey: LVHDWAXRMDUPEE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 129.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate (CID 74012428) is [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate.

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

The canonical SMILES for [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate is CCC(CC)C(=O)Cn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1=NC(=O)OCOC(C)=O.

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

The InChIKey is LVHDWAXRMDUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-10-20(11-2)24(35)16-32-12-13-33(27(32)31-28(38)40-18-39-19(3)34)17-25(36)21-14-22(29(4,5)6)26(37)23(15-21)30(7,8)9/h12-15,20,37H,10-11,16-18H2,1-9H3.

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

[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate has a molecular weight of 557.69 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethyl-2-oxopentyl)imidazol-2-ylidene]carbamoyloxymethyl acetate is sourced from PubChem (CID 74012428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).