3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal

C18H19NO3 — CID 134691456

IUPAC3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal
SMILESCC1(C)CC(=O)c2c(CC(C=O)c3ccccc3)noc2C1
InChIInChI=1S/C18H19NO3/c1-18(2)9-15(21)17-14(19-22-16(17)10-18)8-13(11-20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyLQOJMABGWGLQNV-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.35
Rot. Bonds4

About 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal

3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal (PubChem CID 134691456) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal.

Molecular Properties

Compound Name3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal
PubChem CID134691456
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal
SMILESCC1(C)CC(=O)c2c(CC(C=O)c3ccccc3)noc2C1
InChIInChI=1S/C18H19NO3/c1-18(2)9-15(21)17-14(19-22-16(17)10-18)8-13(11-20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyLQOJMABGWGLQNV-UHFFFAOYSA-N
XLogP3.35
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal?
The IUPAC name of 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal (CID 134691456) is 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal.
What is the SMILES notation for 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal?
The canonical SMILES for 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal is CC1(C)CC(=O)c2c(CC(C=O)c3ccccc3)noc2C1.
What is the InChIKey of 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal?
The InChIKey is LQOJMABGWGLQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2)9-15(21)17-14(19-22-16(17)10-18)8-13(11-20)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal?
3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal has a molecular weight of 297.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-2-phenylpropanal is sourced from PubChem (CID 134691456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).