4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one

C21H18N2O6 — CID 27311229

IUPAC4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)ccc12
InChIInChI=1S/C21H18N2O6/c1-13-9-21(25)29-19-11-16(5-6-17(13)19)28-12-20(24)22-8-2-3-14-10-15(23(26)27)4-7-18(14)22/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyOEEHEQCDPPAJCU-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.37
Rot. Bonds4

About 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one

4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one (PubChem CID 27311229) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
PubChem CID27311229
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)ccc12
InChIInChI=1S/C21H18N2O6/c1-13-9-21(25)29-19-11-16(5-6-17(13)19)28-12-20(24)22-8-2-3-14-10-15(23(26)27)4-7-18(14)22/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyOEEHEQCDPPAJCU-UHFFFAOYSA-N
XLogP3.37
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one (CID 27311229) is 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)ccc12.
What is the InChIKey of 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one?
The InChIKey is OEEHEQCDPPAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-13-9-21(25)29-19-11-16(5-6-17(13)19)28-12-20(24)22-8-2-3-14-10-15(23(26)27)4-7-18(14)22/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one?
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one has a molecular weight of 394.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 27311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).