[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

C44H57F3O7 — CID 101116761

IUPAC[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(CC)CCCCCC)c(F)c3)cc2F)cc1F
InChIInChI=1S/C44H57F3O7/c1-4-7-9-11-12-13-14-15-16-17-18-20-28-51-40-26-22-33(29-38(40)46)43(49)54-41-27-23-32(30-39(41)47)42(48)53-35-24-25-36(37(45)31-35)44(50)52-34(6-3)21-19-10-8-5-2/h22-27,29-31,34H,4-21,28H2,1-3H3
InChIKeyGXOHALZSBRITRH-UHFFFAOYSA-N
MW754.93 g/mol
LogP12.53
Rot. Bonds26

About [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 101116761) has the molecular formula C44H57F3O7 and a molecular weight of 754.93 g/mol. Its IUPAC name is [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
PubChem CID101116761
Molecular FormulaC44H57F3O7
Molecular Weight754.93 g/mol
Exact Mass754.41
IUPAC Name[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(CC)CCCCCC)c(F)c3)cc2F)cc1F
InChIInChI=1S/C44H57F3O7/c1-4-7-9-11-12-13-14-15-16-17-18-20-28-51-40-26-22-33(29-38(40)46)43(49)54-41-27-23-32(30-39(41)47)42(48)53-35-24-25-36(37(45)31-35)44(50)52-34(6-3)21-19-10-8-5-2/h22-27,29-31,34H,4-21,28H2,1-3H3
InChIKeyGXOHALZSBRITRH-UHFFFAOYSA-N
XLogP12.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 512.53
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'}

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Related Compounds

[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
[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
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The IUPAC name of [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (CID 101116761) is [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.
What is the SMILES notation for [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The canonical SMILES for [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(CC)CCCCCC)c(F)c3)cc2F)cc1F.
What is the InChIKey of [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The InChIKey is GXOHALZSBRITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F3O7/c1-4-7-9-11-12-13-14-15-16-17-18-20-28-51-40-26-22-33(29-38(40)46)43(49)54-41-27-23-32(30-39(41)47)42(48)53-35-24-25-36(37(45)31-35)44(50)52-34(6-3)21-19-10-8-5-2/h22-27,29-31,34H,4-21,28H2,1-3H3.
What are the key properties of [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 754.93 g/mol, XLogP of 12.53, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is sourced from PubChem (CID 101116761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).