[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate

C22H23NO7 — CID 8821553

IUPAC[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2=Cc3ccccc3OC2)cc(OC)c1OC
InChIInChI=1S/C22H23NO7/c1-26-18-8-14(9-19(27-2)21(18)28-3)11-23-20(24)13-30-22(25)16-10-15-6-4-5-7-17(15)29-12-16/h4-10H,11-13H2,1-3H3,(H,23,24)
InChIKeyDFDYAQNPWAXMKC-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.35
Rot. Bonds8

About [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate

[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate (PubChem CID 8821553) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
PubChem CID8821553
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
SMILESCOc1cc(CNC(=O)COC(=O)C2=Cc3ccccc3OC2)cc(OC)c1OC
InChIInChI=1S/C22H23NO7/c1-26-18-8-14(9-19(27-2)21(18)28-3)11-23-20(24)13-30-22(25)16-10-15-6-4-5-7-17(15)29-12-16/h4-10H,11-13H2,1-3H3,(H,23,24)
InChIKeyDFDYAQNPWAXMKC-UHFFFAOYSA-N
XLogP2.35
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443931
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741829
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46609804
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8821560
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747153
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 18158022
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate (CID 8821553) is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate is COc1cc(CNC(=O)COC(=O)C2=Cc3ccccc3OC2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate?
The InChIKey is DFDYAQNPWAXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-26-18-8-14(9-19(27-2)21(18)28-3)11-23-20(24)13-30-22(25)16-10-15-6-4-5-7-17(15)29-12-16/h4-10H,11-13H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate?
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8821553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).