[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C52H48F2O14 — CID 18979437

IUPAC[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(F)c(F)c3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H48F2O14/c1-3-45(55)63-33-11-7-5-9-31-61-39-21-13-35(14-22-39)49(57)65-41-25-17-37(18-26-41)51(59)67-44-30-29-43(53)47(54)48(44)68-52(60)38-19-27-42(28-20-38)66-50(58)36-15-23-40(24-16-36)62-32-10-6-8-12-34-64-46(56)4-2/h3-4,13-30H,1-2,5-12,31-34H2
InChIKeyQKGXFGQYZCZVFS-UHFFFAOYSA-N
MW934.94 g/mol
LogP10.18
Rot. Bonds26

About [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 18979437) has the molecular formula C52H48F2O14 and a molecular weight of 934.94 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID18979437
Molecular FormulaC52H48F2O14
Molecular Weight934.94 g/mol
Exact Mass934.30
IUPAC Name[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(F)c(F)c3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H48F2O14/c1-3-45(55)63-33-11-7-5-9-31-61-39-21-13-35(14-22-39)49(57)65-41-25-17-37(18-26-41)51(59)67-44-30-29-43(53)47(54)48(44)68-52(60)38-19-27-42(28-20-38)66-50(58)36-15-23-40(24-16-36)62-32-10-6-8-12-34-64-46(56)4-2/h3-4,13-30H,1-2,5-12,31-34H2
InChIKeyQKGXFGQYZCZVFS-UHFFFAOYSA-N
XLogP10.18
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.94
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)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

Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Benzyl benzoyloxybenzoate
CID 734597
(2-Fluorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2432116
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl 4-methoxybenzoate
CID 6272474
13-(3-Fluoro-4-methoxycarbonylphenoxy)tridecyl-triphenylphosphanium bromide
CID 145966345
13-(4-Carboxy-3-fluorophenoxy)tridecyl-triphenylphosphanium bromide
CID 145967521
2-[3,4-bis[[(E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoyl]oxy]phenyl]ethyl (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate
CID 155530974
[2-(4-Hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 46884089
7-Fluoro-2-[4-[2-[2-[2-[2-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71460761
3,4-Bis(benzyloxy)benzoic acid
CID 10854155
7-Fluoro-2-[4-[2-[2-[2-[2-[2-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248182
7-Fluoro-2-[4-[2-[2-[2-[2-[2-[2-[4-(7-fluoro-4-oxochromen-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 44248307

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 18979437) is [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(F)c(F)c3OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is QKGXFGQYZCZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F2O14/c1-3-45(55)63-33-11-7-5-9-31-61-39-21-13-35(14-22-39)49(57)65-41-25-17-37(18-26-41)51(59)67-44-30-29-43(53)47(54)48(44)68-52(60)38-19-27-42(28-20-38)66-50(58)36-15-23-40(24-16-36)62-32-10-6-8-12-34-64-46(56)4-2/h3-4,13-30H,1-2,5-12,31-34H2.
What are the key properties of [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 934.94 g/mol, XLogP of 10.18, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 18979437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).