[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C23H18N2O7 — CID 5081373

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H18N2O7/c1-30-20-12-14(25(28)29)10-11-17(20)24-21(26)13-31-23(27)22-15-6-2-4-8-18(15)32-19-9-5-3-7-16(19)22/h2-12,22H,13H2,1H3,(H,24,26)
InChIKeyDPYQVANGCQRGGO-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.02
Rot. Bonds6

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 5081373) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID5081373
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H18N2O7/c1-30-20-12-14(25(28)29)10-11-17(20)24-21(26)13-31-23(27)22-15-6-2-4-8-18(15)32-19-9-5-3-7-16(19)22/h2-12,22H,13H2,1H3,(H,24,26)
InChIKeyDPYQVANGCQRGGO-UHFFFAOYSA-N
XLogP4.02
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2391827
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588907
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
[2-(2,5-difluoroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3929613

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 5081373) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is DPYQVANGCQRGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-30-20-12-14(25(28)29)10-11-17(20)24-21(26)13-31-23(27)22-15-6-2-4-8-18(15)32-19-9-5-3-7-16(19)22/h2-12,22H,13H2,1H3,(H,24,26).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 5081373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).