3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

C30H38N2O4 — CID 135627523

IUPAC3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C30H38N2O4/c1-4-5-6-10-15-31-23-18-30(2,3)19-26(35)28(23)24(33)14-13-22-29-25(34)16-21(17-27(29)36-32-22)20-11-8-7-9-12-20/h7-9,11-12,21,33H,4-6,10,13-19H2,1-3H3/b28-24-,31-23+
InChIKeyKUILNCFDCUHVRY-ILEVKABBSA-N
MW490.64 g/mol
LogP6.74
Rot. Bonds9

About 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135627523) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135627523
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C30H38N2O4/c1-4-5-6-10-15-31-23-18-30(2,3)19-26(35)28(23)24(33)14-13-22-29-25(34)16-21(17-27(29)36-32-22)20-11-8-7-9-12-20/h7-9,11-12,21,33H,4-6,10,13-19H2,1-3H3/b28-24-,31-23+
InChIKeyKUILNCFDCUHVRY-ILEVKABBSA-N
XLogP6.74
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135627523) is 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is KUILNCFDCUHVRY-ILEVKABBSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-5-6-10-15-31-23-18-30(2,3)19-26(35)28(23)24(33)14-13-22-29-25(34)16-21(17-27(29)36-32-22)20-11-8-7-9-12-20/h7-9,11-12,21,33H,4-6,10,13-19H2,1-3H3/b28-24-,31-23+.
What are the key properties of 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 490.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135627523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).