[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

C19H16N4O7 — CID 4840342

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C19H16N4O7/c1-29-16-7-6-12(23(27)28)8-15(16)21-17(24)10-30-18(25)9-22-11-20-14-5-3-2-4-13(14)19(22)26/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyMJYDKPPDDIVZKT-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.50
Rot. Bonds7

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 4840342) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID4840342
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C19H16N4O7/c1-29-16-7-6-12(23(27)28)8-15(16)21-17(24)10-30-18(25)9-22-11-20-14-5-3-2-4-13(14)19(22)26/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyMJYDKPPDDIVZKT-UHFFFAOYSA-N
XLogP1.50
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 4840342) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is MJYDKPPDDIVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-29-16-7-6-12(23(27)28)8-15(16)21-17(24)10-30-18(25)9-22-11-20-14-5-3-2-4-13(14)19(22)26/h2-8,11H,9-10H2,1H3,(H,21,24).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 412.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 4840342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).