2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

C17H15NO5 — CID 162645015

IUPAC2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C17H15NO5/c1-22-12-7-5-11(6-8-12)13-3-2-4-14-17(13)23-16(21)10-18(14)9-15(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyKHOQGKONPUCLMQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.17
Rot. Bonds4

About 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162645015) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162645015
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C17H15NO5/c1-22-12-7-5-11(6-8-12)13-3-2-4-14-17(13)23-16(21)10-18(14)9-15(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyKHOQGKONPUCLMQ-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2,8-diisopropyl-3-thioxo-2H-1,4-benzoxazine-4-acetic acid
CID 197383
(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 3239077
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124680
4-(3-Carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124707
1-[4-(2,4-Dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine oxalate
CID 2924378
ethyl (6-tert-butyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3238362
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
2-[7-(4-Methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162649127
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162650713
2-[7-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162652059
2-[7-[2-(4-Methoxyphenyl)ethyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 162654688
2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162656096

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162645015) is 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is COc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1.
What is the InChIKey of 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is KHOQGKONPUCLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-12-7-5-11(6-8-12)13-3-2-4-14-17(13)23-16(21)10-18(14)9-15(19)20/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 313.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162645015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).