[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate

C49H67FO5 — CID 101009474

IUPAC[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)OC(C)CCCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C49H67FO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24-38-53-47-37-34-44(39-46(47)50)49(52)55-45-35-30-42(31-36-45)27-26-41-28-32-43(33-29-41)48(51)54-40(3)25-23-21-9-7-5-2/h28-37,39-40H,4-25,38H2,1-3H3
InChIKeyXZIKGSXRFHTHOJ-UHFFFAOYSA-N
MW755.07 g/mol
LogP13.99
Rot. Bonds28

About [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate

[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate (PubChem CID 101009474) has the molecular formula C49H67FO5 and a molecular weight of 755.07 g/mol. Its IUPAC name is [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
PubChem CID101009474
Molecular FormulaC49H67FO5
Molecular Weight755.07 g/mol
Exact Mass754.50
IUPAC Name[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)OC(C)CCCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C49H67FO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24-38-53-47-37-34-44(39-46(47)50)49(52)55-45-35-30-42(31-36-45)27-26-41-28-32-43(33-29-41)48(51)54-40(3)25-23-21-9-7-5-2/h28-37,39-40H,4-25,38H2,1-3H3
InChIKeyXZIKGSXRFHTHOJ-UHFFFAOYSA-N
XLogP13.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.07
LogP ≤ 513.99
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'}

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Related Compounds

[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916
[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
[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] 4-octoxybenzoate
CID 100920133
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate?
The IUPAC name of [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate (CID 101009474) is [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate.
What is the SMILES notation for [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate?
The canonical SMILES for [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(C(=O)OC(C)CCCCCCC)cc3)cc2)cc1F.
What is the InChIKey of [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate?
The InChIKey is XZIKGSXRFHTHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67FO5/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-22-24-38-53-47-37-34-44(39-46(47)50)49(52)55-45-35-30-42(31-36-45)27-26-41-28-32-43(33-29-41)48(51)54-40(3)25-23-21-9-7-5-2/h28-37,39-40H,4-25,38H2,1-3H3.
What are the key properties of [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate?
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate has a molecular weight of 755.07 g/mol, XLogP of 13.99, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate is sourced from PubChem (CID 101009474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).