2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid

C24H12N2O8 — CID 18432332

IUPAC2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C24H12N2O8/c27-21(28)13-5-7-15-17(9-13)25-19(33-23(15)31)11-1-2-12(4-3-11)20-26-18-10-14(22(29)30)6-8-16(18)24(32)34-20/h1-10H,(H,27,28)(H,29,30)
InChIKeyIRKONBDDJRCXMM-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid

2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid (PubChem CID 18432332) has the molecular formula C24H12N2O8 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid
PubChem CID18432332
Molecular FormulaC24H12N2O8
Molecular Weight456.37 g/mol
Exact Mass456.06
IUPAC Name2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5c(=O)o4)cc3)nc2c1
InChIInChI=1S/C24H12N2O8/c27-21(28)13-5-7-15-17(9-13)25-19(33-23(15)31)11-1-2-12(4-3-11)20-26-18-10-14(22(29)30)6-8-16(18)24(32)34-20/h1-10H,(H,27,28)(H,29,30)
InChIKeyIRKONBDDJRCXMM-UHFFFAOYSA-N
XLogP3.42
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid?
The IUPAC name of 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid (CID 18432332) is 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid?
The canonical SMILES for 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid is O=C(O)c1ccc2c(=O)oc(-c3ccc(-c4nc5cc(C(=O)O)ccc5c(=O)o4)cc3)nc2c1.
What is the InChIKey of 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid?
The InChIKey is IRKONBDDJRCXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O8/c27-21(28)13-5-7-15-17(9-13)25-19(33-23(15)31)11-1-2-12(4-3-11)20-26-18-10-14(22(29)30)6-8-16(18)24(32)34-20/h1-10H,(H,27,28)(H,29,30).
What are the key properties of 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid?
2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid has a molecular weight of 456.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-carboxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 18432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).