[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate

C58H78F2N2O7 — CID 102326764

IUPAC[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CCCN(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCC)c(F)c5)cc4)C3=O)cc2)cc1F
InChIInChI=1S/C58H78F2N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-42-66-54-38-28-46(44-52(54)59)56(63)68-50-34-30-48(31-35-50)61-40-27-41-62(58(61)65)49-32-36-51(37-33-49)69-57(64)47-29-39-55(53(60)45-47)67-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-39,44-45H,3-27,40-43H2,1-2H3
InChIKeyHOEOYXCXGXHRIT-UHFFFAOYSA-N
MW953.26 g/mol
LogP16.40
Rot. Bonds34

About [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate

[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 102326764) has the molecular formula C58H78F2N2O7 and a molecular weight of 953.26 g/mol. Its IUPAC name is [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate
PubChem CID102326764
Molecular FormulaC58H78F2N2O7
Molecular Weight953.26 g/mol
Exact Mass952.58
IUPAC Name[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CCCN(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCC)c(F)c5)cc4)C3=O)cc2)cc1F
InChIInChI=1S/C58H78F2N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-42-66-54-38-28-46(44-52(54)59)56(63)68-50-34-30-48(31-35-50)61-40-27-41-62(58(61)65)49-32-36-51(37-33-49)69-57(64)47-29-39-55(53(60)45-47)67-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-39,44-45H,3-27,40-43H2,1-2H3
InChIKeyHOEOYXCXGXHRIT-UHFFFAOYSA-N
XLogP16.40
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.26
LogP ≤ 516.40
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 [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate with MolForge

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Related Compounds

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-nonoxybenzoate
CID 67884712
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67885057
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 4-decoxy-3-fluorobenzoate
CID 67884747
[4-[3-(2-propylcyclohexyl)propoxy]phenyl] 3-fluoro-4-heptoxybenzoate
CID 67884636

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate?
The IUPAC name of [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate (CID 102326764) is [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate.
What is the SMILES notation for [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate?
The canonical SMILES for [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(N3CCCN(c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCCCC)c(F)c5)cc4)C3=O)cc2)cc1F.
What is the InChIKey of [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate?
The InChIKey is HOEOYXCXGXHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78F2N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-42-66-54-38-28-46(44-52(54)59)56(63)68-50-34-30-48(31-35-50)61-40-27-41-62(58(61)65)49-32-36-51(37-33-49)69-57(64)47-29-39-55(53(60)45-47)67-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-39,44-45H,3-27,40-43H2,1-2H3.
What are the key properties of [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate?
[4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 953.26 g/mol, XLogP of 16.40, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]-2-oxo-1,3-diazinan-1-yl]phenyl] 3-fluoro-4-tetradecoxybenzoate is sourced from PubChem (CID 102326764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).