[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate

C36H46O4 — CID 7154596

IUPAC[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-5-7-9-11-13-27(3)39-35(37)33-23-19-31(20-24-33)29-15-17-30(18-16-29)32-21-25-34(26-22-32)36(38)40-28(4)14-12-10-8-6-2/h15-28H,5-14H2,1-4H3/t27-,28+
InChIKeyOYCZMQPDDCPZMR-HNRBIFIRSA-N
MW542.76 g/mol
LogP10.05
Rot. Bonds16

About [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate

[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate (PubChem CID 7154596) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
PubChem CID7154596
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-5-7-9-11-13-27(3)39-35(37)33-23-19-31(20-24-33)29-15-17-30(18-16-29)32-21-25-34(26-22-32)36(38)40-28(4)14-12-10-8-6-2/h15-28H,5-14H2,1-4H3/t27-,28+
InChIKeyOYCZMQPDDCPZMR-HNRBIFIRSA-N
XLogP10.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]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)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate (CID 7154596) is [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The InChIKey is OYCZMQPDDCPZMR-HNRBIFIRSA-N. The full InChI is InChI=1S/C36H46O4/c1-5-7-9-11-13-27(3)39-35(37)33-23-19-31(20-24-33)29-15-17-30(18-16-29)32-21-25-34(26-22-32)36(38)40-28(4)14-12-10-8-6-2/h15-28H,5-14H2,1-4H3/t27-,28+.
What are the key properties of [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate has a molecular weight of 542.76 g/mol, XLogP of 10.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate is sourced from PubChem (CID 7154596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).