methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate

C33H42O4 — CID 70147359

IUPACmethyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate
SMILESCCCCCC(CCc1ccccc1OCc1ccc(C(C)(C)C)cc1)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C33H42O4/c1-6-7-8-12-29(37-30-22-17-27(18-23-30)32(34)35-5)21-16-26-11-9-10-13-31(26)36-24-25-14-19-28(20-15-25)33(2,3)4/h9-11,13-15,17-20,22-23,29H,6-8,12,16,21,24H2,1-5H3
InChIKeyVAIHLNFPJKAUTH-UHFFFAOYSA-N
MW502.70 g/mol
LogP8.31
Rot. Bonds13

About methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate

methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate (PubChem CID 70147359) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate
PubChem CID70147359
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Namemethyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate
SMILESCCCCCC(CCc1ccccc1OCc1ccc(C(C)(C)C)cc1)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C33H42O4/c1-6-7-8-12-29(37-30-22-17-27(18-23-30)32(34)35-5)21-16-26-11-9-10-13-31(26)36-24-25-14-19-28(20-15-25)33(2,3)4/h9-11,13-15,17-20,22-23,29H,6-8,12,16,21,24H2,1-5H3
InChIKeyVAIHLNFPJKAUTH-UHFFFAOYSA-N
XLogP8.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate 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

methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527
1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 4-[3-[2-[2-[(4-tert-butylphenyl)methoxy]phenyl]ethenyl]-7-(2H-tetrazol-5-yl)heptyl]benzoate
CID 69070133
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
2-[2-[(4-octoxyphenyl)methoxy]phenyl]ethanol
CID 139712721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate?
The IUPAC name of methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate (CID 70147359) is methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate.
What is the SMILES notation for methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate?
The canonical SMILES for methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate is CCCCCC(CCc1ccccc1OCc1ccc(C(C)(C)C)cc1)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate?
The InChIKey is VAIHLNFPJKAUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-6-7-8-12-29(37-30-22-17-27(18-23-30)32(34)35-5)21-16-26-11-9-10-13-31(26)36-24-25-14-19-28(20-15-25)33(2,3)4/h9-11,13-15,17-20,22-23,29H,6-8,12,16,21,24H2,1-5H3.
What are the key properties of methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate?
methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate has a molecular weight of 502.70 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-[(4-tert-butylphenyl)methoxy]phenyl]octan-3-yloxy]benzoate is sourced from PubChem (CID 70147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).