(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

C20H20O6 — CID 2677890

IUPAC(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C20H20O6/c1-23-19(21)14-6-10-17(11-7-14)26-20(22)15-4-8-16(9-5-15)25-13-18-3-2-12-24-18/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyOWHDSICFIBHOAE-SFHVURJKSA-N
MW356.37 g/mol
LogP3.25
Rot. Bonds6

About (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate

(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (PubChem CID 2677890) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
PubChem CID2677890
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1
InChIInChI=1S/C20H20O6/c1-23-19(21)14-6-10-17(11-7-14)26-20(22)15-4-8-16(9-5-15)25-13-18-3-2-12-24-18/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyOWHDSICFIBHOAE-SFHVURJKSA-N
XLogP3.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17201584
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
methyl 3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoate
CID 41442893
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate (CID 2677890) is (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is OWHDSICFIBHOAE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20O6/c1-23-19(21)14-6-10-17(11-7-14)26-20(22)15-4-8-16(9-5-15)25-13-18-3-2-12-24-18/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate?
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 356.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 2677890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).