[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C21H21ClO6 — CID 7488547

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1Cl
InChIInChI=1S/C21H21ClO6/c1-25-20-9-6-15(11-18(20)22)19(23)13-28-21(24)14-4-7-16(8-5-14)27-12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m1/s1
InChIKeyZBMNQMNMDPWQOD-QGZVFWFLSA-N
MW404.85 g/mol
LogP3.95
Rot. Bonds8

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7488547) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7488547
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1Cl
InChIInChI=1S/C21H21ClO6/c1-25-20-9-6-15(11-18(20)22)19(23)13-28-21(24)14-4-7-16(8-5-14)27-12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m1/s1
InChIKeyZBMNQMNMDPWQOD-QGZVFWFLSA-N
XLogP3.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7488544
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 7547261
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2113657
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653072
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(cyclopentylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4540325
[2-(1-adamantyl)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 4651860
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2626007
[2-(4-chloroanilino)-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2559634
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 46793982
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7488547) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is ZBMNQMNMDPWQOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-25-20-9-6-15(11-18(20)22)19(23)13-28-21(24)14-4-7-16(8-5-14)27-12-17-3-2-10-26-17/h4-9,11,17H,2-3,10,12-13H2,1H3/t17-/m1/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 404.85 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7488547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).