[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

C44H56O3 — CID 102152801

IUPAC[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(O[C@@H](C)CCCCCC)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C44H56O3/c1-5-7-9-11-12-13-14-16-18-36-19-21-37(22-20-36)40-27-32-43(34(3)33-40)38-23-28-42(29-24-38)47-44(45)39-25-30-41(31-26-39)46-35(4)17-15-10-8-6-2/h19-33,35H,5-18H2,1-4H3/t35-/m0/s1
InChIKeyWYFGGAJDDUSFHV-DHUJRADRSA-N
MW632.93 g/mol
LogP12.97
Rot. Bonds20

About [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate

[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 102152801) has the molecular formula C44H56O3 and a molecular weight of 632.93 g/mol. Its IUPAC name is [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID102152801
Molecular FormulaC44H56O3
Molecular Weight632.93 g/mol
Exact Mass632.42
IUPAC Name[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
SMILESCCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(O[C@@H](C)CCCCCC)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C44H56O3/c1-5-7-9-11-12-13-14-16-18-36-19-21-37(22-20-36)40-27-32-43(34(3)33-40)38-23-28-42(29-24-38)47-44(45)39-25-30-41(31-26-39)46-35(4)17-15-10-8-6-2/h19-33,35H,5-18H2,1-4H3/t35-/m0/s1
InChIKeyWYFGGAJDDUSFHV-DHUJRADRSA-N
XLogP12.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate 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

[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317
[4-[4-(4-decyl-3-methylphenyl)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102152799
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
(4-octylphenyl) 7-octan-2-yloxy-9H-fluorene-2-carboxylate
CID 54040841
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate (CID 102152801) is [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc(O[C@@H](C)CCCCCC)cc4)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is WYFGGAJDDUSFHV-DHUJRADRSA-N. The full InChI is InChI=1S/C44H56O3/c1-5-7-9-11-12-13-14-16-18-36-19-21-37(22-20-36)40-27-32-43(34(3)33-40)38-23-28-42(29-24-38)47-44(45)39-25-30-41(31-26-39)46-35(4)17-15-10-8-6-2/h19-33,35H,5-18H2,1-4H3/t35-/m0/s1.
What are the key properties of [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate?
[4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 632.93 g/mol, XLogP of 12.97, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-decylphenyl)-2-methylphenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 102152801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).