[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate

C40H48F2O5 — CID 102518916

IUPAC[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C40H48F2O5/c1-4-6-8-10-11-12-13-15-27-45-37-26-24-34(29-36(37)42)40(44)47-38-25-21-32(28-35(38)41)18-17-31-19-22-33(23-20-31)39(43)46-30(3)16-14-9-7-5-2/h19-26,28-30H,4-16,27H2,1-3H3/t30-/m1/s1
InChIKeyANGUQFNVUMUULL-SSEXGKCCSA-N
MW646.82 g/mol
LogP10.62
Rot. Bonds19

About [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate

[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate (PubChem CID 102518916) has the molecular formula C40H48F2O5 and a molecular weight of 646.82 g/mol. Its IUPAC name is [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
PubChem CID102518916
Molecular FormulaC40H48F2O5
Molecular Weight646.82 g/mol
Exact Mass646.35
IUPAC Name[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C40H48F2O5/c1-4-6-8-10-11-12-13-15-27-45-37-26-24-34(29-36(37)42)40(44)47-38-25-21-32(28-35(38)41)18-17-31-19-22-33(23-20-31)39(43)46-30(3)16-14-9-7-5-2/h19-26,28-30H,4-16,27H2,1-3H3/t30-/m1/s1
InChIKeyANGUQFNVUMUULL-SSEXGKCCSA-N
XLogP10.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate 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-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
CID 139745365
[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-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate?
The IUPAC name of [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate (CID 102518916) is [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate.
What is the SMILES notation for [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate?
The canonical SMILES for [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)O[C@H](C)CCCCCC)cc3)cc2F)cc1F.
What is the InChIKey of [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate?
The InChIKey is ANGUQFNVUMUULL-SSEXGKCCSA-N. The full InChI is InChI=1S/C40H48F2O5/c1-4-6-8-10-11-12-13-15-27-45-37-26-24-34(29-36(37)42)40(44)47-38-25-21-32(28-35(38)41)18-17-31-19-22-33(23-20-31)39(43)46-30(3)16-14-9-7-5-2/h19-26,28-30H,4-16,27H2,1-3H3/t30-/m1/s1.
What are the key properties of [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate?
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate has a molecular weight of 646.82 g/mol, XLogP of 10.62, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate is sourced from PubChem (CID 102518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).