2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid

C28H14N2O8 — CID 18432266

IUPAC2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4cc(-c5nc6ccc(C(=O)O)cc6c(=O)o5)ccc4c3)oc(=O)c2c1
InChIInChI=1S/C28H14N2O8/c31-25(32)17-5-7-21-19(11-17)27(35)37-23(29-21)15-3-1-13-9-16(4-2-14(13)10-15)24-30-22-8-6-18(26(33)34)12-20(22)28(36)38-24/h1-12H,(H,31,32)(H,33,34)
InChIKeyHDEUGXOVIXVYHK-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.57
Rot. Bonds4

About 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid

2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid (PubChem CID 18432266) has the molecular formula C28H14N2O8 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid
PubChem CID18432266
Molecular FormulaC28H14N2O8
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4cc(-c5nc6ccc(C(=O)O)cc6c(=O)o5)ccc4c3)oc(=O)c2c1
InChIInChI=1S/C28H14N2O8/c31-25(32)17-5-7-21-19(11-17)27(35)37-23(29-21)15-3-1-13-9-16(4-2-14(13)10-15)24-30-22-8-6-18(26(33)34)12-20(22)28(36)38-24/h1-12H,(H,31,32)(H,33,34)
InChIKeyHDEUGXOVIXVYHK-UHFFFAOYSA-N
XLogP4.57
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid with MolForge

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Related Compounds

2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
6-chloro-2-[4-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
CID 18432334
N-[4-[6-[2-(4-acetamidophenyl)-4-oxo-3,1-benzoxazin-6-yl]-4-oxo-3,1-benzoxazin-2-yl]phenyl]acetamide
CID 1381906
6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalene-2-carboxylic acid
CID 10430529
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one
CID 143956163
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
2-(3,4-dichlorophenyl)-6-methyl-3,1-benzoxazin-4-one
CID 3587331
6-bromo-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 742622
6-chloro-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 2191162

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid?
The IUPAC name of 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid (CID 18432266) is 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid?
The canonical SMILES for 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4cc(-c5nc6ccc(C(=O)O)cc6c(=O)o5)ccc4c3)oc(=O)c2c1.
What is the InChIKey of 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid?
The InChIKey is HDEUGXOVIXVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8/c31-25(32)17-5-7-21-19(11-17)27(35)37-23(29-21)15-3-1-13-9-16(4-2-14(13)10-15)24-30-22-8-6-18(26(33)34)12-20(22)28(36)38-24/h1-12H,(H,31,32)(H,33,34).
What are the key properties of 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid?
2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid has a molecular weight of 506.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 18432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).