[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate

C22H18N2O7 — CID 2097462

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)COc3ccc(C#N)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O7/c1-2-28-22(27)24-16-5-8-18-15(9-20(25)31-19(18)10-16)12-30-21(26)13-29-17-6-3-14(11-23)4-7-17/h3-10H,2,12-13H2,1H3,(H,24,27)
InChIKeyHPWNQIGKFGNGLD-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.36
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate (PubChem CID 2097462) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
PubChem CID2097462
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)COc3ccc(C#N)cc3)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O7/c1-2-28-22(27)24-16-5-8-18-15(9-20(25)31-19(18)10-16)12-30-21(26)13-29-17-6-3-14(11-23)4-7-17/h3-10H,2,12-13H2,1H3,(H,24,27)
InChIKeyHPWNQIGKFGNGLD-UHFFFAOYSA-N
XLogP3.36
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate 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 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[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
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate (CID 2097462) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate is CCOC(=O)Nc1ccc2c(COC(=O)COc3ccc(C#N)cc3)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate?
The InChIKey is HPWNQIGKFGNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-2-28-22(27)24-16-5-8-18-15(9-20(25)31-19(18)10-16)12-30-21(26)13-29-17-6-3-14(11-23)4-7-17/h3-10H,2,12-13H2,1H3,(H,24,27).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate has a molecular weight of 422.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 2097462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).