[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate

C40H50F2O7 — CID 101087991

IUPAC[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C40H50F2O7/c1-4-6-8-10-11-12-13-14-16-26-46-36-24-20-32(27-34(36)41)40(45)49-37-25-21-31(28-35(37)42)39(44)48-33-22-18-30(19-23-33)38(43)47-29(3)17-15-9-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3/t29-/m1/s1
InChIKeyOQXJCMKWJOQDSY-GDLZYMKVSA-N
MW680.83 g/mol
LogP10.83
Rot. Bonds22

About [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate

[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate (PubChem CID 101087991) has the molecular formula C40H50F2O7 and a molecular weight of 680.83 g/mol. Its IUPAC name is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
PubChem CID101087991
Molecular FormulaC40H50F2O7
Molecular Weight680.83 g/mol
Exact Mass680.35
IUPAC Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C40H50F2O7/c1-4-6-8-10-11-12-13-14-16-26-46-36-24-20-32(27-34(36)41)40(45)49-37-25-21-31(28-35(37)42)39(44)48-33-22-18-30(19-23-33)38(43)47-29(3)17-15-9-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3/t29-/m1/s1
InChIKeyOQXJCMKWJOQDSY-GDLZYMKVSA-N
XLogP10.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate 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-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
CID 132606363
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
CID 102507423
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate?
The IUPAC name of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate (CID 101087991) is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate.
What is the SMILES notation for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate?
The canonical SMILES for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F.
What is the InChIKey of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate?
The InChIKey is OQXJCMKWJOQDSY-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H50F2O7/c1-4-6-8-10-11-12-13-14-16-26-46-36-24-20-32(27-34(36)41)40(45)49-37-25-21-31(28-35(37)42)39(44)48-33-22-18-30(19-23-33)38(43)47-29(3)17-15-9-7-5-2/h18-25,27-29H,4-17,26H2,1-3H3/t29-/m1/s1.
What are the key properties of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate?
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate has a molecular weight of 680.83 g/mol, XLogP of 10.83, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate is sourced from PubChem (CID 101087991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).