[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C22H18N2O8 — CID 55374694

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)OCC(=O)N4)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O8/c1-2-29-22(28)23-14-4-5-15-13(8-20(26)32-17(15)9-14)10-31-21(27)12-3-6-16-18(7-12)30-11-19(25)24-16/h3-9H,2,10-11H2,1H3,(H,23,28)(H,24,25)
InChIKeyLNMIQNHVMMHWNP-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.05
Rot. Bonds5

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 55374694) has the molecular formula C22H18N2O8 and a molecular weight of 438.39 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID55374694
Molecular FormulaC22H18N2O8
Molecular Weight438.39 g/mol
Exact Mass438.11
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)OCC(=O)N4)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O8/c1-2-29-22(28)23-14-4-5-15-13(8-20(26)32-17(15)9-14)10-31-21(27)12-3-6-16-18(7-12)30-11-19(25)24-16/h3-9H,2,10-11H2,1H3,(H,23,28)(H,24,25)
InChIKeyLNMIQNHVMMHWNP-UHFFFAOYSA-N
XLogP3.05
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-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

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
methyl 3-bromo-4-[[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methoxy]benzoate
CID 43046921
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378936
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2423246
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 55374694) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)OCC(=O)N4)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is LNMIQNHVMMHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8/c1-2-29-22(28)23-14-4-5-15-13(8-20(26)32-17(15)9-14)10-31-21(27)12-3-6-16-18(7-12)30-11-19(25)24-16/h3-9H,2,10-11H2,1H3,(H,23,28)(H,24,25).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 438.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 55374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).