[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate

C22H19NO8 — CID 23856868

IUPAC[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C22H19NO8/c1-28-17-5-3-4-15-10-16(22(27)31-19(15)17)21(26)30-12-18(24)23-11-13-6-8-14(9-7-13)20(25)29-2/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyAQOHQFJQJVEWGY-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.06
Rot. Bonds7

About [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate

[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 23856868) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
PubChem CID23856868
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C22H19NO8/c1-28-17-5-3-4-15-10-16(22(27)31-19(15)17)21(26)30-12-18(24)23-11-13-6-8-14(9-7-13)20(25)29-2/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyAQOHQFJQJVEWGY-UHFFFAOYSA-N
XLogP2.06
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23937980
[2-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23799883
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2361326
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 39966511
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate (CID 23856868) is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate is COC(=O)c1ccc(CNC(=O)COC(=O)c2cc3cccc(OC)c3oc2=O)cc1.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is AQOHQFJQJVEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO8/c1-28-17-5-3-4-15-10-16(22(27)31-19(15)17)21(26)30-12-18(24)23-11-13-6-8-14(9-7-13)20(25)29-2/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate?
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 425.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 23856868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).