[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C21H20ClNO5 — CID 7551738

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C21H20ClNO5/c1-23(11-14-7-9-15(22)10-8-14)19(24)13-27-21(25)20-17(12-26-2)16-5-3-4-6-18(16)28-20/h3-10H,11-13H2,1-2H3
InChIKeyHYHGXKFWVRTYHV-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.05
Rot. Bonds7

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551738) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7551738
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C21H20ClNO5/c1-23(11-14-7-9-15(22)10-8-14)19(24)13-27-21(25)20-17(12-26-2)16-5-3-4-6-18(16)28-20/h3-10H,11-13H2,1-2H3
InChIKeyHYHGXKFWVRTYHV-UHFFFAOYSA-N
XLogP4.05
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551737
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551740
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961172
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2662959
ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551102
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064
(3-methoxyphenyl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18098570
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551738) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is HYHGXKFWVRTYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-23(11-14-7-9-15(22)10-8-14)19(24)13-27-21(25)20-17(12-26-2)16-5-3-4-6-18(16)28-20/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).