methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate

C24H22N2O5 — CID 172574382

IUPACmethyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccc(N(C4CC4)C4CC4)cc3oc2=O)cc1
InChIInChI=1S/C24H22N2O5/c1-30-23(28)14-2-5-16(6-3-14)25-22(27)20-12-15-4-7-19(13-21(15)31-24(20)29)26(17-8-9-17)18-10-11-18/h2-7,12-13,17-18H,8-11H2,1H3,(H,25,27)
InChIKeyAGBNPTHAMLBYGB-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate

methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate (PubChem CID 172574382) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate
PubChem CID172574382
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccc(N(C4CC4)C4CC4)cc3oc2=O)cc1
InChIInChI=1S/C24H22N2O5/c1-30-23(28)14-2-5-16(6-3-14)25-22(27)20-12-15-4-7-19(13-21(15)31-24(20)29)26(17-8-9-17)18-10-11-18/h2-7,12-13,17-18H,8-11H2,1H3,(H,25,27)
InChIKeyAGBNPTHAMLBYGB-UHFFFAOYSA-N
XLogP3.96
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
7-ethoxy-N-(4-ethylphenyl)-2-oxochromene-3-carboxamide
CID 5262694
dimethyl 2-[(2-oxochromene-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 1033949
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-2-oxochromene-3-carboxamide
CID 121062400
tert-butyl 4-[4-[(2-oxochromene-3-carbonyl)amino]benzoyl]oxypiperidine-1-carboxylate
CID 51130836
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-[4-(4-methoxypiperidin-1-yl)phenyl]-2-oxochromene-3-carboxamide
CID 90595706
propyl 4-[(6-methoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 19207105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate (CID 172574382) is methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3ccc(N(C4CC4)C4CC4)cc3oc2=O)cc1.
What is the InChIKey of methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate?
The InChIKey is AGBNPTHAMLBYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-30-23(28)14-2-5-16(6-3-14)25-22(27)20-12-15-4-7-19(13-21(15)31-24(20)29)26(17-8-9-17)18-10-11-18/h2-7,12-13,17-18H,8-11H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate?
methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(dicyclopropylamino)-2-oxochromene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 172574382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).