dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate

C24H17NO7 — CID 6616120

IUPACdimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C24H17NO7/c1-30-22(27)14-9-15(23(28)31-2)11-16(10-14)25-21(26)19-12-18-17-6-4-3-5-13(17)7-8-20(18)32-24(19)29/h3-12H,1-2H3,(H,25,26)
InChIKeyPPFKQEWWLWYPHE-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.77
Rot. Bonds4

About dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 6616120) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID6616120
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Namedimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc(C(=O)OC)c1
InChIInChI=1S/C24H17NO7/c1-30-22(27)14-9-15(23(28)31-2)11-16(10-14)25-21(26)19-12-18-17-6-4-3-5-13(17)7-8-20(18)32-24(19)29/h3-12H,1-2H3,(H,25,26)
InChIKeyPPFKQEWWLWYPHE-UHFFFAOYSA-N
XLogP3.77
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
dimethyl 5-[(1-oxoisochromene-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1220137
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
N-(5-methyl-1,2-oxazol-3-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154798
N-(2,5-dichlorophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3692477
3-oxo-N-(2-phenoxyphenyl)benzo[f]chromene-2-carboxamide
CID 19133047
N-(3-methyl-2-pyridinyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 827865
ethyl 3-methyl-5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]thiophene-2-carboxylate
CID 7126145
methyl 6-ethyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4166017
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate (CID 6616120) is dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is PPFKQEWWLWYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c1-30-22(27)14-9-15(23(28)31-2)11-16(10-14)25-21(26)19-12-18-17-6-4-3-5-13(17)7-8-20(18)32-24(19)29/h3-12H,1-2H3,(H,25,26).
What are the key properties of dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 431.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6616120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).