3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C24H34N2O4 — CID 135540143

IUPAC3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/C(C)(C)C)C1
InChIInChI=1S/C24H34N2O4/c1-22(2,3)25-15-10-23(4,5)11-17(28)20(15)16(27)9-8-14-21-18(29)12-24(6,7)13-19(21)30-26-14/h27H,8-13H2,1-7H3/b20-16?,25-15+
InChIKeyGMMVWICDSVWSJC-QTLZVNIOSA-N
MW414.55 g/mol
LogP5.20
Rot. Bonds3

About 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540143) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135540143
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/C(C)(C)C)C1
InChIInChI=1S/C24H34N2O4/c1-22(2,3)25-15-10-23(4,5)11-17(28)20(15)16(27)9-8-14-21-18(29)12-24(6,7)13-19(21)30-26-14/h27H,8-13H2,1-7H3/b20-16?,25-15+
InChIKeyGMMVWICDSVWSJC-QTLZVNIOSA-N
XLogP5.20
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135540143) is 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/C(C)(C)C)C1.
What is the InChIKey of 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is GMMVWICDSVWSJC-QTLZVNIOSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-22(2,3)25-15-10-23(4,5)11-17(28)20(15)16(27)9-8-14-21-18(29)12-24(6,7)13-19(21)30-26-14/h27H,8-13H2,1-7H3/b20-16?,25-15+.
What are the key properties of 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 414.55 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).