3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C18H21NO3 — CID 134691457

IUPAC3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CC(CO)c3ccccc3)noc2C1
InChIInChI=1S/C18H21NO3/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/h3-7,13,20H,8-11H2,1-2H3
InChIKeyLCAQWOWUUDUKQQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.15
Rot. Bonds4

About 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 134691457) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID134691457
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)c2c(CC(CO)c3ccccc3)noc2C1
InChIInChI=1S/C18H21NO3/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/h3-7,13,20H,8-11H2,1-2H3
InChIKeyLCAQWOWUUDUKQQ-UHFFFAOYSA-N
XLogP3.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 134691457) is 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(CC(CO)c3ccccc3)noc2C1.
What is the InChIKey of 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is LCAQWOWUUDUKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/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/h3-7,13,20H,8-11H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 299.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-phenylpropyl)-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 134691457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).