2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C19H21NO4 — CID 82229345

IUPAC2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(O)cc3N(CCO)C2=O)cc1C
InChIInChI=1S/C19H21NO4/c1-12-3-4-14(9-13(12)2)10-18-19(23)20(7-8-21)16-11-15(22)5-6-17(16)24-18/h3-6,9,11,18,21-22H,7-8,10H2,1-2H3
InChIKeyRAMAOWKITKHRMX-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.34
Rot. Bonds4

About 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 82229345) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID82229345
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(O)cc3N(CCO)C2=O)cc1C
InChIInChI=1S/C19H21NO4/c1-12-3-4-14(9-13(12)2)10-18-19(23)20(7-8-21)16-11-15(22)5-6-17(16)24-18/h3-6,9,11,18,21-22H,7-8,10H2,1-2H3
InChIKeyRAMAOWKITKHRMX-UHFFFAOYSA-N
XLogP2.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229315
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228709
6-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229249
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82229281
7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82229366
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
4-methyl-2-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-ol
CID 82229519

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 82229345) is 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3ccc(O)cc3N(CCO)C2=O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is RAMAOWKITKHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-3-4-14(9-13(12)2)10-18-19(23)20(7-8-21)16-11-15(22)5-6-17(16)24-18/h3-6,9,11,18,21-22H,7-8,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 327.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).