[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C22H21NO8 — CID 23736109

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C22H21NO8/c1-13-8-21(25)31-19-10-15(4-6-16(13)19)29-12-22(26)30-11-20(24)23-17-9-14(27-2)5-7-18(17)28-3/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyYHKCMUWNBQPVPN-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.68
Rot. Bonds8

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 23736109) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID23736109
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C22H21NO8/c1-13-8-21(25)31-19-10-15(4-6-16(13)19)29-12-22(26)30-11-20(24)23-17-9-14(27-2)5-7-18(17)28-3/h4-10H,11-12H2,1-3H3,(H,23,24)
InChIKeyYHKCMUWNBQPVPN-UHFFFAOYSA-N
XLogP2.68
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2946893
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844259
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2367621
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16547871
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491884
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8597894
N-(2-ethoxyphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7935078

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 23736109) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is YHKCMUWNBQPVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-13-8-21(25)31-19-10-15(4-6-16(13)19)29-12-22(26)30-11-20(24)23-17-9-14(27-2)5-7-18(17)28-3/h4-10H,11-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 427.41 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 23736109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).