2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate

C26H36O5 — CID 123920896

IUPAC2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)Oc2ccc(C(CC(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36O5/c1-18(2)17-25(19(3)4)21-7-13-24(14-8-21)31-20(5)29-15-16-30-26(27)22-9-11-23(28-6)12-10-22/h7-14,18-20,25H,15-17H2,1-6H3
InChIKeyIKLSRHPDHFWIRO-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.08
Rot. Bonds12

About 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate

2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate (PubChem CID 123920896) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate
PubChem CID123920896
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCOC(C)Oc2ccc(C(CC(C)C)C(C)C)cc2)cc1
InChIInChI=1S/C26H36O5/c1-18(2)17-25(19(3)4)21-7-13-24(14-8-21)31-20(5)29-15-16-30-26(27)22-9-11-23(28-6)12-10-22/h7-14,18-20,25H,15-17H2,1-6H3
InChIKeyIKLSRHPDHFWIRO-UHFFFAOYSA-N
XLogP6.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate 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

2-[1-(4-ethylphenoxy)ethoxy]ethyl 4-methoxybenzoate
CID 140648608
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
3-(2-methylbutanoyloxy)propyl 4-(1-ethoxyethoxy)benzoate
CID 118099525
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
1-(2,5-dimethylhexan-3-yl)-4-[1-[(Z,2E)-2-ethylidenepent-3-enoxy]ethoxy]benzene;ethane
CID 144963490
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
2-(3-methylbutylamino)ethyl 4-methoxybenzoate
CID 82532040
1-methoxy-4-[2-[1-(4-prop-1-en-2-ylphenoxy)ethoxy]ethoxy]benzene
CID 58185940
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate?
The IUPAC name of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate (CID 123920896) is 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate.
What is the SMILES notation for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate?
The canonical SMILES for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate is COc1ccc(C(=O)OCCOC(C)Oc2ccc(C(CC(C)C)C(C)C)cc2)cc1.
What is the InChIKey of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate?
The InChIKey is IKLSRHPDHFWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-18(2)17-25(19(3)4)21-7-13-24(14-8-21)31-20(5)29-15-16-30-26(27)22-9-11-23(28-6)12-10-22/h7-14,18-20,25H,15-17H2,1-6H3.
What are the key properties of 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate?
2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate has a molecular weight of 428.57 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,5-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl 4-methoxybenzoate is sourced from PubChem (CID 123920896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).