methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate

C28H41N3O4 — CID 10166627

IUPACmethyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate
SMILESCCC(=CCn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/c1=N\C(=O)OC)CC
InChIInChI=1S/C28H41N3O4/c1-10-19(11-2)12-13-30-14-15-31(25(30)29-26(34)35-9)18-23(32)20-16-21(27(3,4)5)24(33)22(17-20)28(6,7)8/h12,14-17,33H,10-11,13,18H2,1-9H3/b29-25-
InChIKeyHYTIBUIEMHBLCS-GNVQSUKOSA-N
MW483.65 g/mol
LogP5.89
Rot. Bonds7

About methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate

methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate (PubChem CID 10166627) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate.

Molecular Properties

Compound Namemethyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate
PubChem CID10166627
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Namemethyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate
SMILESCCC(=CCn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/c1=N\C(=O)OC)CC
InChIInChI=1S/C28H41N3O4/c1-10-19(11-2)12-13-30-14-15-31(25(30)29-26(34)35-9)18-23(32)20-16-21(27(3,4)5)24(33)22(17-20)28(6,7)8/h12,14-17,33H,10-11,13,18H2,1-9H3/b29-25-
InChIKeyHYTIBUIEMHBLCS-GNVQSUKOSA-N
XLogP5.89
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate?
The IUPAC name of methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate (CID 10166627) is methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate.
What is the SMILES notation for methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate?
The canonical SMILES for methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate is CCC(=CCn1ccn(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)/c1=N\C(=O)OC)CC.
What is the InChIKey of methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate?
The InChIKey is HYTIBUIEMHBLCS-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-10-19(11-2)12-13-30-14-15-31(25(30)29-26(34)35-9)18-23(32)20-16-21(27(3,4)5)24(33)22(17-20)28(6,7)8/h12,14-17,33H,10-11,13,18H2,1-9H3/b29-25-.
What are the key properties of methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate?
methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate has a molecular weight of 483.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NZ)-N-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-(3-ethylpent-2-enyl)imidazol-2-ylidene]carbamate is sourced from PubChem (CID 10166627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).