[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate

C20H17ClFNO5 — CID 8565719

IUPAC[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc(F)cc1Cl)c1cc2ccccc2o1
InChIInChI=1S/C20H17ClFNO5/c1-12(18-8-13-4-2-3-5-16(13)28-18)23-19(24)10-27-20(25)11-26-17-7-6-14(22)9-15(17)21/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyROZCVYIDGGRPHV-LBPRGKRZSA-N
MW405.81 g/mol
LogP4.02
Rot. Bonds7

About [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate (PubChem CID 8565719) has the molecular formula C20H17ClFNO5 and a molecular weight of 405.81 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate
PubChem CID8565719
Molecular FormulaC20H17ClFNO5
Molecular Weight405.81 g/mol
Exact Mass405.08
IUPAC Name[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate
SMILESC[C@H](NC(=O)COC(=O)COc1ccc(F)cc1Cl)c1cc2ccccc2o1
InChIInChI=1S/C20H17ClFNO5/c1-12(18-8-13-4-2-3-5-16(13)28-18)23-19(24)10-27-20(25)11-26-17-7-6-14(22)9-15(17)21/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyROZCVYIDGGRPHV-LBPRGKRZSA-N
XLogP4.02
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate with MolForge

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Related Compounds

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9365848
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 9492543
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2,5-dichlorophenoxy)acetamide
CID 8578495
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 8909021
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 42926696
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664503
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231041
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8846429
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8841979
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342634
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014368
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate (CID 8565719) is [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate is C[C@H](NC(=O)COC(=O)COc1ccc(F)cc1Cl)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate?
The InChIKey is ROZCVYIDGGRPHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClFNO5/c1-12(18-8-13-4-2-3-5-16(13)28-18)23-19(24)10-27-20(25)11-26-17-7-6-14(22)9-15(17)21/h2-9,12H,10-11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate?
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate has a molecular weight of 405.81 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chloro-4-fluorophenoxy)acetate is sourced from PubChem (CID 8565719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).