[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate

C54H70O4 — CID 54548965

IUPAC[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
SMILESCCCC1CCC(CCCCc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(CCCCC4CCC(CCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C54H70O4/c1-3-15-41-25-29-43(30-26-41)17-11-13-19-45-33-37-49(38-34-45)53(55)57-51(47-21-7-5-8-22-47)52(48-23-9-6-10-24-48)58-54(56)50-39-35-46(36-40-50)20-14-12-18-44-31-27-42(16-4-2)28-32-44/h5-10,21-24,33-44,51-52H,3-4,11-20,25-32H2,1-2H3/t41?,42?,43?,44?,51-,52-/m1/s1
InChIKeyZIOJYMABCXNWAN-FUIXJKIYSA-N
MW783.15 g/mol
LogP14.82
Rot. Bonds21

About [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate

[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate (PubChem CID 54548965) has the molecular formula C54H70O4 and a molecular weight of 783.15 g/mol. Its IUPAC name is [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate.

Molecular Properties

Compound Name[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
PubChem CID54548965
Molecular FormulaC54H70O4
Molecular Weight783.15 g/mol
Exact Mass782.53
IUPAC Name[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
SMILESCCCC1CCC(CCCCc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(CCCCC4CCC(CCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C54H70O4/c1-3-15-41-25-29-43(30-26-41)17-11-13-19-45-33-37-49(38-34-45)53(55)57-51(47-21-7-5-8-22-47)52(48-23-9-6-10-24-48)58-54(56)50-39-35-46(36-40-50)20-14-12-18-44-31-27-42(16-4-2)28-32-44/h5-10,21-24,33-44,51-52H,3-4,11-20,25-32H2,1-2H3/t41?,42?,43?,44?,51-,52-/m1/s1
InChIKeyZIOJYMABCXNWAN-FUIXJKIYSA-N
XLogP14.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.15
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]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

[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
CID 54236220
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
4-cyclopropylbutylbenzene
CID 10261592
[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
CID 22090398
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate?
The IUPAC name of [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate (CID 54548965) is [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate.
What is the SMILES notation for [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate?
The canonical SMILES for [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate is CCCC1CCC(CCCCc2ccc(C(=O)O[C@H](c3ccccc3)[C@H](OC(=O)c3ccc(CCCCC4CCC(CCC)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate?
The InChIKey is ZIOJYMABCXNWAN-FUIXJKIYSA-N. The full InChI is InChI=1S/C54H70O4/c1-3-15-41-25-29-43(30-26-41)17-11-13-19-45-33-37-49(38-34-45)53(55)57-51(47-21-7-5-8-22-47)52(48-23-9-6-10-24-48)58-54(56)50-39-35-46(36-40-50)20-14-12-18-44-31-27-42(16-4-2)28-32-44/h5-10,21-24,33-44,51-52H,3-4,11-20,25-32H2,1-2H3/t41?,42?,43?,44?,51-,52-/m1/s1.
What are the key properties of [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate?
[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate has a molecular weight of 783.15 g/mol, XLogP of 14.82, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate is sourced from PubChem (CID 54548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).