7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one

C20H23NO3 — CID 82229281

IUPAC7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3cc(O)ccc3N(CC(C)C)C2=O)cc1
InChIInChI=1S/C20H23NO3/c1-13(2)12-21-17-9-8-16(22)11-18(17)24-19(20(21)23)10-15-6-4-14(3)5-7-15/h4-9,11,13,19,22H,10,12H2,1-3H3
InChIKeyXPTIEONIRDPBTF-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.69
Rot. Bonds4

About 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one

7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82229281) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID82229281
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3cc(O)ccc3N(CC(C)C)C2=O)cc1
InChIInChI=1S/C20H23NO3/c1-13(2)12-21-17-9-8-16(22)11-18(17)24-19(20(21)23)10-15-6-4-14(3)5-7-15/h4-9,11,13,19,22H,10,12H2,1-3H3
InChIKeyXPTIEONIRDPBTF-UHFFFAOYSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-hydroxy-2-[(3-methylphenyl)methyl]-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82229366
4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229156
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229345
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82229404
(5S)-5-[(4-methylphenyl)methyl]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154465
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 82229281) is 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3cc(O)ccc3N(CC(C)C)C2=O)cc1.
What is the InChIKey of 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is XPTIEONIRDPBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13(2)12-21-17-9-8-16(22)11-18(17)24-19(20(21)23)10-15-6-4-14(3)5-7-15/h4-9,11,13,19,22H,10,12H2,1-3H3.
What are the key properties of 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).