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

C22H21NO7 — CID 46795057

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)Cc3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H21NO7/c1-3-28-22(26)23-16-8-9-17-15(11-21(25)30-19(17)12-16)13-29-20(24)10-14-6-4-5-7-18(14)27-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,26)
InChIKeyYBMPOPGGOYVLRC-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.66
Rot. Bonds7

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

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate (PubChem CID 46795057) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
PubChem CID46795057
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)Cc3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H21NO7/c1-3-28-22(26)23-16-8-9-17-15(11-21(25)30-19(17)12-16)13-29-20(24)10-14-6-4-5-7-18(14)27-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,26)
InChIKeyYBMPOPGGOYVLRC-UHFFFAOYSA-N
XLogP3.66
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43049888
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[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-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-cyanophenoxy)acetate
CID 2097462

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate (CID 46795057) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate is CCOC(=O)Nc1ccc2c(COC(=O)Cc3ccccc3OC)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate?
The InChIKey is YBMPOPGGOYVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-3-28-22(26)23-16-8-9-17-15(11-21(25)30-19(17)12-16)13-29-20(24)10-14-6-4-5-7-18(14)27-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,26).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate has a molecular weight of 411.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 46795057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).