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

C22H30N2O4 — CID 135539910

IUPAC3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\C(C)(C)C)noc2C1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)23-13-7-6-8-15(25)19(13)16(26)10-9-14-20-17(27)11-22(4,5)12-18(20)28-24-14/h26H,6-12H2,1-5H3/b19-16?,23-13+
InChIKeyJHANNGKEMPUIDM-JJKQFKDHSA-N
MW386.49 g/mol
LogP4.57
Rot. Bonds3

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

3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135539910) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135539910
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\C(C)(C)C)noc2C1
InChIInChI=1S/C22H30N2O4/c1-21(2,3)23-13-7-6-8-15(25)19(13)16(26)10-9-14-20-17(27)11-22(4,5)12-18(20)28-24-14/h26H,6-12H2,1-5H3/b19-16?,23-13+
InChIKeyJHANNGKEMPUIDM-JJKQFKDHSA-N
XLogP4.57
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.57
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135539910) is 3-[3-(2-tert-butylimino-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-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(CCC(O)=C3C(=O)CCC/C3=N\C(C)(C)C)noc2C1.
What is the InChIKey of 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is JHANNGKEMPUIDM-JJKQFKDHSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-21(2,3)23-13-7-6-8-15(25)19(13)16(26)10-9-14-20-17(27)11-22(4,5)12-18(20)28-24-14/h26H,6-12H2,1-5H3/b19-16?,23-13+.
What are the key properties of 3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 386.49 g/mol, XLogP of 4.57, 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-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135539910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).