[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C22H23ClFNO5 — CID 30474468

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C22H23ClFNO5/c1-22(2)10-14-6-4-9-18(21(14)30-22)28-13-20(27)29-12-19(26)25(3)11-15-16(23)7-5-8-17(15)24/h4-9H,10-13H2,1-3H3
InChIKeyWFZXPQHCMPDTOS-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.77
Rot. Bonds7

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 30474468) has the molecular formula C22H23ClFNO5 and a molecular weight of 435.88 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
PubChem CID30474468
Molecular FormulaC22H23ClFNO5
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C22H23ClFNO5/c1-22(2)10-14-6-4-9-18(21(14)30-22)28-13-20(27)29-12-19(26)25(3)11-15-16(23)7-5-8-17(15)24/h4-9H,10-13H2,1-3H3
InChIKeyWFZXPQHCMPDTOS-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855788
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16534874
N-(6-chloropyridazin-3-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylacetamide
CID 151909001
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855707
2-(2-chloro-4-fluorophenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 112778718
(3-fluoro-4-methoxyphenyl)methyl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855710
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855738
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855749
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 30474468) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
The InChIKey is WFZXPQHCMPDTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO5/c1-22(2)10-14-6-4-9-18(21(14)30-22)28-13-20(27)29-12-19(26)25(3)11-15-16(23)7-5-8-17(15)24/h4-9H,10-13H2,1-3H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 435.88 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 30474468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).