[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C19H14N2O8 — CID 3913150

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H14N2O8/c1-27-16-7-6-11(21(25)26)8-13(16)20-18(23)10-28-19(24)17-9-14(22)12-4-2-3-5-15(12)29-17/h2-9H,10H2,1H3,(H,20,23)
InChIKeyPYIGHZSFQANPEO-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.51
Rot. Bonds6

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 3913150) has the molecular formula C19H14N2O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID3913150
Molecular FormulaC19H14N2O8
Molecular Weight398.33 g/mol
Exact Mass398.08
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H14N2O8/c1-27-16-7-6-11(21(25)26)8-13(16)20-18(23)10-28-19(24)17-9-14(22)12-4-2-3-5-15(12)29-17/h2-9H,10H2,1H3,(H,20,23)
InChIKeyPYIGHZSFQANPEO-UHFFFAOYSA-N
XLogP2.51
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590779
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612605
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528067
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-oxochromene-2-carboxylate
CID 7968561
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413357

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 3913150) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is PYIGHZSFQANPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O8/c1-27-16-7-6-11(21(25)26)8-13(16)20-18(23)10-28-19(24)17-9-14(22)12-4-2-3-5-15(12)29-17/h2-9H,10H2,1H3,(H,20,23).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 398.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 3913150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).