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

C43H56F2O7 — CID 101087996

IUPAC[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C43H56F2O7/c1-4-6-8-10-11-12-13-14-15-16-17-19-29-49-39-27-23-35(30-37(39)44)43(48)52-40-28-24-34(31-38(40)45)42(47)51-36-25-21-33(22-26-36)41(46)50-32(3)20-18-9-7-5-2/h21-28,30-32H,4-20,29H2,1-3H3/t32-/m1/s1
InChIKeyUPKVOLIMFFFZSU-JGCGQSQUSA-N
MW722.91 g/mol
LogP12.00
Rot. Bonds25

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

[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 101087996) has the molecular formula C43H56F2O7 and a molecular weight of 722.91 g/mol. Its IUPAC name is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
PubChem CID101087996
Molecular FormulaC43H56F2O7
Molecular Weight722.91 g/mol
Exact Mass722.40
IUPAC Name[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C43H56F2O7/c1-4-6-8-10-11-12-13-14-15-16-17-19-29-49-39-27-23-35(30-37(39)44)43(48)52-40-28-24-34(31-38(40)45)42(47)51-36-25-21-33(22-26-36)41(46)50-32(3)20-18-9-7-5-2/h21-28,30-32H,4-20,29H2,1-3H3/t32-/m1/s1
InChIKeyUPKVOLIMFFFZSU-JGCGQSQUSA-N
XLogP12.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 512.00
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-tetradecoxybenzoate 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-undecoxybenzoate
CID 101087991
[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-tetradecoxybenzoate?
The IUPAC name of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (CID 101087996) is [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.
What is the SMILES notation for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The canonical SMILES for [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(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-tetradecoxybenzoate?
The InChIKey is UPKVOLIMFFFZSU-JGCGQSQUSA-N. The full InChI is InChI=1S/C43H56F2O7/c1-4-6-8-10-11-12-13-14-15-16-17-19-29-49-39-27-23-35(30-37(39)44)43(48)52-40-28-24-34(31-38(40)45)42(47)51-36-25-21-33(22-26-36)41(46)50-32(3)20-18-9-7-5-2/h21-28,30-32H,4-20,29H2,1-3H3/t32-/m1/s1.
What are the key properties of [2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 722.91 g/mol, XLogP of 12.00, 25 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-tetradecoxybenzoate is sourced from PubChem (CID 101087996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).