diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate

C33H36O11 — CID 23255595

IUPACdiethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(COc2cc(CO)cc(OCc3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C33H36O11/c1-5-39-30(35)24-9-22(10-25(15-24)31(36)40-6-2)19-43-28-13-21(18-34)14-29(17-28)44-20-23-11-26(32(37)41-7-3)16-27(12-23)33(38)42-8-4/h9-17,34H,5-8,18-20H2,1-4H3
InChIKeyKDXQTWKGKMVMKH-UHFFFAOYSA-N
MW608.64 g/mol
LogP5.04
Rot. Bonds15

About diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate

diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate (PubChem CID 23255595) has the molecular formula C33H36O11 and a molecular weight of 608.64 g/mol. Its IUPAC name is diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
PubChem CID23255595
Molecular FormulaC33H36O11
Molecular Weight608.64 g/mol
Exact Mass608.23
IUPAC Namediethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(COc2cc(CO)cc(OCc3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2)cc(C(=O)OCC)c1
InChIInChI=1S/C33H36O11/c1-5-39-30(35)24-9-22(10-25(15-24)31(36)40-6-2)19-43-28-13-21(18-34)14-29(17-28)44-20-23-11-26(32(37)41-7-3)16-27(12-23)33(38)42-8-4/h9-17,34H,5-8,18-20H2,1-4H3
InChIKeyKDXQTWKGKMVMKH-UHFFFAOYSA-N
XLogP5.04
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
CID 158398283
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
[3-[[3,5-bis[[3,5-bis(hydroxymethyl)phenyl]methoxy]phenoxy]methyl]-5-(hydroxymethyl)phenyl]methanol
CID 101251807
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
CID 15528106

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate (CID 23255595) is diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(COc2cc(CO)cc(OCc3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate?
The InChIKey is KDXQTWKGKMVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O11/c1-5-39-30(35)24-9-22(10-25(15-24)31(36)40-6-2)19-43-28-13-21(18-34)14-29(17-28)44-20-23-11-26(32(37)41-7-3)16-27(12-23)33(38)42-8-4/h9-17,34H,5-8,18-20H2,1-4H3.
What are the key properties of diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate?
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate has a molecular weight of 608.64 g/mol, XLogP of 5.04, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).