diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate

C27H36O7 — CID 134215432

IUPACdiethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCO
InChIInChI=1S/C27H36O7/c1-3-31-26(29)22-19-25(34-20-21-14-10-9-11-15-21)23(27(30)32-4-2)18-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19,28H,3-8,12-13,16-17,20H2,1-2H3
InChIKeyRMTPBCXPADVEEE-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.33
Rot. Bonds16

About diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate

diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate (PubChem CID 134215432) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
PubChem CID134215432
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namediethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCO
InChIInChI=1S/C27H36O7/c1-3-31-26(29)22-19-25(34-20-21-14-10-9-11-15-21)23(27(30)32-4-2)18-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19,28H,3-8,12-13,16-17,20H2,1-2H3
InChIKeyRMTPBCXPADVEEE-UHFFFAOYSA-N
XLogP5.33
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate
CID 142279153
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate
CID 156852371
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
diethyl 2,5-bis[2-(2-hydroxyethoxy)ethoxy]benzene-1,4-dicarboxylate
CID 101102266
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate (CID 134215432) is diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate is CCOC(=O)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCO.
What is the InChIKey of diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate?
The InChIKey is RMTPBCXPADVEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7/c1-3-31-26(29)22-19-25(34-20-21-14-10-9-11-15-21)23(27(30)32-4-2)18-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19,28H,3-8,12-13,16-17,20H2,1-2H3.
What are the key properties of diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate?
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate has a molecular weight of 472.58 g/mol, XLogP of 5.33, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 134215432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).