[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate

C35H42O5 — CID 14548862

IUPAC[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
SMILESCCCCCC1CC(COc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OC[C@@H](C)CC)cc4)cc3)cc2)C1
InChIInChI=1S/C35H42O5/c1-4-6-7-8-26-21-27(22-26)24-38-32-17-13-29(14-18-32)28-9-11-31(12-10-28)35(37)40-33-19-15-30(16-20-33)34(36)39-23-25(3)5-2/h9-20,25-27H,4-8,21-24H2,1-3H3/t25-,26?,27?/m0/s1
InChIKeyXGTAVAPESUADHB-JRFCFUNGSA-N
MW542.72 g/mol
LogP8.76
Rot. Bonds14

About [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate

[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate (PubChem CID 14548862) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
PubChem CID14548862
Molecular FormulaC35H42O5
Molecular Weight542.72 g/mol
Exact Mass542.30
IUPAC Name[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
SMILESCCCCCC1CC(COc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OC[C@@H](C)CC)cc4)cc3)cc2)C1
InChIInChI=1S/C35H42O5/c1-4-6-7-8-26-21-27(22-26)24-38-32-17-13-29(14-18-32)28-9-11-31(12-10-28)35(37)40-33-19-15-30(16-20-33)34(36)39-23-25(3)5-2/h9-20,25-27H,4-8,21-24H2,1-3H3/t25-,26?,27?/m0/s1
InChIKeyXGTAVAPESUADHB-JRFCFUNGSA-N
XLogP8.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]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

[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
CID 14548846
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-(2-methylbutoxycarbonyl)phenyl] 4-dodecanoyloxybenzoate
CID 70428869

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate?
The IUPAC name of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate (CID 14548862) is [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate is CCCCCC1CC(COc2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)OC[C@@H](C)CC)cc4)cc3)cc2)C1.
What is the InChIKey of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate?
The InChIKey is XGTAVAPESUADHB-JRFCFUNGSA-N. The full InChI is InChI=1S/C35H42O5/c1-4-6-7-8-26-21-27(22-26)24-38-32-17-13-29(14-18-32)28-9-11-31(12-10-28)35(37)40-33-19-15-30(16-20-33)34(36)39-23-25(3)5-2/h9-20,25-27H,4-8,21-24H2,1-3H3/t25-,26?,27?/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate?
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate has a molecular weight of 542.72 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate is sourced from PubChem (CID 14548862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).