[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C21H22ClNO5 — CID 7445473

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c22-17-7-3-15(4-8-17)12-23-20(24)14-28-21(25)16-5-9-18(10-6-16)27-13-19-2-1-11-26-19/h3-10,19H,1-2,11-14H2,(H,23,24)/t19-/m1/s1
InChIKeyYNXSFWLVAWTGAN-LJQANCHMSA-N
MW403.86 g/mol
LogP3.37
Rot. Bonds8

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7445473) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7445473
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESO=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c22-17-7-3-15(4-8-17)12-23-20(24)14-28-21(25)16-5-9-18(10-6-16)27-13-19-2-1-11-26-19/h3-10,19H,1-2,11-14H2,(H,23,24)/t19-/m1/s1
InChIKeyYNXSFWLVAWTGAN-LJQANCHMSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7444728
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-phenoxyacetamide
CID 42961546
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
3-(3-chloro-4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46470652
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2559601
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8951362
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793982

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7445473) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is O=C(COC(=O)c1ccc(OC[C@H]2CCCO2)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is YNXSFWLVAWTGAN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClNO5/c22-17-7-3-15(4-8-17)12-23-20(24)14-28-21(25)16-5-9-18(10-6-16)27-13-19-2-1-11-26-19/h3-10,19H,1-2,11-14H2,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 403.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7445473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).