1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate

C34H37NO8 — CID 58957613

IUPAC1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
SMILESCCOCCOC(=O)C(CC)CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H37NO8/c1-4-26(33(37)42-19-18-39-5-2)22-24(3)32(36)41-21-20-40-30-14-12-29(13-15-30)34(38)43-31-16-10-28(11-17-31)27-8-6-25(23-35)7-9-27/h6-17,24,26H,4-5,18-22H2,1-3H3
InChIKeyMFSCMLQBEANNRK-UHFFFAOYSA-N
MW587.67 g/mol
LogP6.00
Rot. Bonds16

About 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate

1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate (PubChem CID 58957613) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
PubChem CID58957613
Molecular FormulaC34H37NO8
Molecular Weight587.67 g/mol
Exact Mass587.25
IUPAC Name1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
SMILESCCOCCOC(=O)C(CC)CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H37NO8/c1-4-26(33(37)42-19-18-39-5-2)22-24(3)32(36)41-21-20-40-30-14-12-29(13-15-30)34(38)43-31-16-10-28(11-17-31)27-8-6-25(23-35)7-9-27/h6-17,24,26H,4-5,18-22H2,1-3H3
InChIKeyMFSCMLQBEANNRK-UHFFFAOYSA-N
XLogP6.00
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate (CID 58957613) is 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate is CCOCCOC(=O)C(CC)CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is MFSCMLQBEANNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO8/c1-4-26(33(37)42-19-18-39-5-2)22-24(3)32(36)41-21-20-40-30-14-12-29(13-15-30)34(38)43-31-16-10-28(11-17-31)27-8-6-25(23-35)7-9-27/h6-17,24,26H,4-5,18-22H2,1-3H3.
What are the key properties of 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate?
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 587.67 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 58957613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).