[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

C21H20ClNO6 — CID 55443931

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1OC
InChIInChI=1S/C21H20ClNO6/c1-26-18-5-3-13(7-19(18)27-2)10-23-20(24)12-29-21(25)15-8-14-9-16(22)4-6-17(14)28-11-15/h3-9H,10-12H2,1-2H3,(H,23,24)
InChIKeyDMWKAAGAIUCZRX-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.99
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 55443931) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID55443931
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1OC
InChIInChI=1S/C21H20ClNO6/c1-26-18-5-3-13(7-19(18)27-2)10-23-20(24)12-29-21(25)15-8-14-9-16(22)4-6-17(14)28-11-15/h3-9H,10-12H2,1-2H3,(H,23,24)
InChIKeyDMWKAAGAIUCZRX-UHFFFAOYSA-N
XLogP2.99
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 2H-chromene-3-carboxylate
CID 8821553
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641415
[2-oxo-2-(pentan-2-ylamino)ethyl] 6-chloro-2H-chromene-3-carboxylate
CID 18099486
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641315
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 47013906
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9404617
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate
CID 46641419
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2587253
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate (CID 55443931) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is COc1ccc(CNC(=O)COC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is DMWKAAGAIUCZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-26-18-5-3-13(7-19(18)27-2)10-23-20(24)12-29-21(25)15-8-14-9-16(22)4-6-17(14)28-11-15/h3-9H,10-12H2,1-2H3,(H,23,24).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 55443931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).