2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid

C25H22N2O7 — CID 70829245

IUPAC2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid
SMILESCCN(CC)c1ccc2[nH]c3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(=O)c=3oc2c1
InChIInChI=1S/C25H22N2O7/c1-3-27(4-2)15-9-10-16-17(12-15)34-24-21(26-16)20(25(32)33)19(22(30)23(24)31)14-7-5-13(6-8-14)11-18(28)29/h5-10,12,26H,3-4,11H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyQCXWRRAEUPWLSG-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid

2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid (PubChem CID 70829245) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid
PubChem CID70829245
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid
SMILESCCN(CC)c1ccc2[nH]c3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(=O)c=3oc2c1
InChIInChI=1S/C25H22N2O7/c1-3-27(4-2)15-9-10-16-17(12-15)34-24-21(26-16)20(25(32)33)19(22(30)23(24)31)14-7-5-13(6-8-14)11-18(28)29/h5-10,12,26H,3-4,11H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyQCXWRRAEUPWLSG-UHFFFAOYSA-N
XLogP3.04
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid?
The IUPAC name of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid (CID 70829245) is 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid?
The canonical SMILES for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid is CCN(CC)c1ccc2[nH]c3c(C(=O)O)c(-c4ccc(CC(=O)O)cc4)c(=O)c(=O)c=3oc2c1.
What is the InChIKey of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid?
The InChIKey is QCXWRRAEUPWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-3-27(4-2)15-9-10-16-17(12-15)34-24-21(26-16)20(25(32)33)19(22(30)23(24)31)14-7-5-13(6-8-14)11-18(28)29/h5-10,12,26H,3-4,11H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid?
2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-3,4-dioxo-10H-phenoxazine-1-carboxylic acid is sourced from PubChem (CID 70829245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).