[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate

C28H36O3 — CID 102437385

IUPAC[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C28H36O3/c1-4-6-7-8-9-10-21-30-27-19-15-25(16-20-27)12-11-24-13-17-26(18-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-10,21-22H2,1-3H3/t23-/m0/s1
InChIKeyVEQTWXOBBGJYIN-QHCPKHFHSA-N
MW420.59 g/mol
LogP7.03
Rot. Bonds12

About [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate

[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate (PubChem CID 102437385) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
PubChem CID102437385
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Name[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C28H36O3/c1-4-6-7-8-9-10-21-30-27-19-15-25(16-20-27)12-11-24-13-17-26(18-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-10,21-22H2,1-3H3/t23-/m0/s1
InChIKeyVEQTWXOBBGJYIN-QHCPKHFHSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]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

2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[4-[2-[2-[(2S)-2-methylbutoxy]-4-pyridinyl]ethynyl]phenyl] 4-nonoxybenzoate
CID 102210952
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate (CID 102437385) is [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate is CCCCCCCCOc1ccc(C#Cc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
The InChIKey is VEQTWXOBBGJYIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36O3/c1-4-6-7-8-9-10-21-30-27-19-15-25(16-20-27)12-11-24-13-17-26(18-14-24)28(29)31-22-23(3)5-2/h13-20,23H,4-10,21-22H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate?
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate has a molecular weight of 420.59 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 102437385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).