7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C19H17NO4 — CID 82229404

IUPAC7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(Cc2ccccc2OC)Oc2cc(O)ccc21
InChIInChI=1S/C19H17NO4/c1-3-10-20-15-9-8-14(21)12-17(15)24-18(19(20)22)11-13-6-4-5-7-16(13)23-2/h1,4-9,12,18,21H,10-11H2,2H3
InChIKeyJZJVMQGHSDZOCB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.37
Rot. Bonds4

About 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 82229404) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID82229404
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(Cc2ccccc2OC)Oc2cc(O)ccc21
InChIInChI=1S/C19H17NO4/c1-3-10-20-15-9-8-14(21)12-17(15)24-18(19(20)22)11-13-6-4-5-7-16(13)23-2/h1,4-9,12,18,21H,10-11H2,2H3
InChIKeyJZJVMQGHSDZOCB-UHFFFAOYSA-N
XLogP2.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-7-hydroxy-2-[(2-propan-2-ylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229156
6-hydroxy-2-[(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228731
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
6-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229249
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
5-methoxy-2-[(2-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 11808207
2-[(2-ethoxyphenyl)methyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229534
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 129087851
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229345

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 82229404) is 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(Cc2ccccc2OC)Oc2cc(O)ccc21.
What is the InChIKey of 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is JZJVMQGHSDZOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-10-20-15-9-8-14(21)12-17(15)24-18(19(20)22)11-13-6-4-5-7-16(13)23-2/h1,4-9,12,18,21H,10-11H2,2H3.
What are the key properties of 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 323.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[(2-methoxyphenyl)methyl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82229404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).