dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate

C26H17NO7 — CID 102029310

IUPACdimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H17NO7/c1-32-25(30)20-18-12-11-14-7-3-5-9-17(14)27(18)22(21(20)26(31)33-2)23(28)16-13-15-8-4-6-10-19(15)34-24(16)29/h3-13H,1-2H3
InChIKeyJKRKWADVYXOJIR-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.00
Rot. Bonds4

About dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate

dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate (PubChem CID 102029310) has the molecular formula C26H17NO7 and a molecular weight of 455.42 g/mol. Its IUPAC name is dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
PubChem CID102029310
Molecular FormulaC26H17NO7
Molecular Weight455.42 g/mol
Exact Mass455.10
IUPAC Namedimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H17NO7/c1-32-25(30)20-18-12-11-14-7-3-5-9-17(14)27(18)22(21(20)26(31)33-2)23(28)16-13-15-8-4-6-10-19(15)34-24(16)29/h3-13H,1-2H3
InChIKeyJKRKWADVYXOJIR-UHFFFAOYSA-N
XLogP4.00
TPSA104.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
dimethyl 3-(naphthalene-2-carbonyl)naphtho[2,1-e]indolizine-1,2-dicarboxylate
CID 3699630
4-hydroxy-1-methyl-3-(2-oxochromene-3-carbonyl)quinolin-2-one
CID 137185826
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
2-oxochromene-3-carboxylic acid
CID 161011590
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate (CID 102029310) is dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
The InChIKey is JKRKWADVYXOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO7/c1-32-25(30)20-18-12-11-14-7-3-5-9-17(14)27(18)22(21(20)26(31)33-2)23(28)16-13-15-8-4-6-10-19(15)34-24(16)29/h3-13H,1-2H3.
What are the key properties of dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate?
dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate has a molecular weight of 455.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-oxochromene-3-carbonyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate is sourced from PubChem (CID 102029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).