[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate

C42H57FO6 — CID 70273180

IUPAC[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCCOCC4(C)COC4)cc3)c(F)c2)cc1
InChIInChI=1S/C42H57FO6/c1-4-5-6-13-16-33(2)48-38-24-17-34(18-25-38)36-21-26-40(39(43)29-36)49-41(44)35-19-22-37(23-20-35)47-28-15-12-10-8-7-9-11-14-27-45-30-42(3)31-46-32-42/h17-26,29,33H,4-16,27-28,30-32H2,1-3H3/t33-/m1/s1
InChIKeyVDNXCJPXVPBWHL-MGBGTMOVSA-N
MW676.91 g/mol
LogP11.00
Rot. Bonds24

About [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate

[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate (PubChem CID 70273180) has the molecular formula C42H57FO6 and a molecular weight of 676.91 g/mol. Its IUPAC name is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
PubChem CID70273180
Molecular FormulaC42H57FO6
Molecular Weight676.91 g/mol
Exact Mass676.41
IUPAC Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCCOCC4(C)COC4)cc3)c(F)c2)cc1
InChIInChI=1S/C42H57FO6/c1-4-5-6-13-16-33(2)48-38-24-17-34(18-25-38)36-21-26-40(39(43)29-36)49-41(44)35-19-22-37(23-20-35)47-28-15-12-10-8-7-9-11-14-27-45-30-42(3)31-46-32-42/h17-26,29,33H,4-16,27-28,30-32H2,1-3H3/t33-/m1/s1
InChIKeyVDNXCJPXVPBWHL-MGBGTMOVSA-N
XLogP11.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]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

[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-methyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 59767565
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 59767593

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate?
The IUPAC name of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate (CID 70273180) is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate.
What is the SMILES notation for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate?
The canonical SMILES for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate is CCCCCC[C@@H](C)Oc1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCCCCOCC4(C)COC4)cc3)c(F)c2)cc1.
What is the InChIKey of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate?
The InChIKey is VDNXCJPXVPBWHL-MGBGTMOVSA-N. The full InChI is InChI=1S/C42H57FO6/c1-4-5-6-13-16-33(2)48-38-24-17-34(18-25-38)36-21-26-40(39(43)29-36)49-41(44)35-19-22-37(23-20-35)47-28-15-12-10-8-7-9-11-14-27-45-30-42(3)31-46-32-42/h17-26,29,33H,4-16,27-28,30-32H2,1-3H3/t33-/m1/s1.
What are the key properties of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate?
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate has a molecular weight of 676.91 g/mol, XLogP of 11.00, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate is sourced from PubChem (CID 70273180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).