[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate

C46H56F2O10 — CID 158987086

IUPAC[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C46H56F2O10/c1-3-41(49)55-33-19-15-11-7-5-9-13-17-31-53-37-25-21-35(22-26-37)45(51)57-39-29-30-40(44(48)43(39)47)58-46(52)36-23-27-38(28-24-36)54-32-18-14-10-6-8-12-16-20-34-56-42(50)4-2/h3-4,21-30H,1-2,5-20,31-34H2
InChIKeyRGQZFZVHPWEUPR-UHFFFAOYSA-N
MW806.94 g/mol
LogP10.86
Rot. Bonds30

About [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate

[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate (PubChem CID 158987086) has the molecular formula C46H56F2O10 and a molecular weight of 806.94 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate.

Molecular Properties

Compound Name[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
PubChem CID158987086
Molecular FormulaC46H56F2O10
Molecular Weight806.94 g/mol
Exact Mass806.38
IUPAC Name[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C46H56F2O10/c1-3-41(49)55-33-19-15-11-7-5-9-13-17-31-53-37-25-21-35(22-26-37)45(51)57-39-29-30-40(44(48)43(39)47)58-46(52)36-23-27-38(28-24-36)54-32-18-14-10-6-8-12-16-20-34-56-42(50)4-2/h3-4,21-30H,1-2,5-20,31-34H2
InChIKeyRGQZFZVHPWEUPR-UHFFFAOYSA-N
XLogP10.86
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate 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

[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The IUPAC name of [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate (CID 158987086) is [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate.
What is the SMILES notation for [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The canonical SMILES for [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate is C=CC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
The InChIKey is RGQZFZVHPWEUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2O10/c1-3-41(49)55-33-19-15-11-7-5-9-13-17-31-53-37-25-21-35(22-26-37)45(51)57-39-29-30-40(44(48)43(39)47)58-46(52)36-23-27-38(28-24-36)54-32-18-14-10-6-8-12-16-20-34-56-42(50)4-2/h3-4,21-30H,1-2,5-20,31-34H2.
What are the key properties of [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate?
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate has a molecular weight of 806.94 g/mol, XLogP of 10.86, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate is sourced from PubChem (CID 158987086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).