[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate

C62H76F2O6 — CID 101351033

IUPAC[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C62H76F2O6/c1-3-5-7-9-11-13-15-17-19-21-23-44-67-59-42-36-51(46-57(59)63)30-28-49-32-38-53(39-33-49)61(65)69-55-26-25-27-56(48-55)70-62(66)54-40-34-50(35-41-54)29-31-52-37-43-60(58(64)47-52)68-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46-48H,3-24,44-45H2,1-2H3/b30-28+,31-29+
InChIKeyCBRNOUGQSNEQRF-FUEWEDNTSA-N
MW955.28 g/mol
LogP18.12
Rot. Bonds34

About [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate

[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate (PubChem CID 101351033) has the molecular formula C62H76F2O6 and a molecular weight of 955.28 g/mol. Its IUPAC name is [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate
PubChem CID101351033
Molecular FormulaC62H76F2O6
Molecular Weight955.28 g/mol
Exact Mass954.56
IUPAC Name[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C62H76F2O6/c1-3-5-7-9-11-13-15-17-19-21-23-44-67-59-42-36-51(46-57(59)63)30-28-49-32-38-53(39-33-49)61(65)69-55-26-25-27-56(48-55)70-62(66)54-40-34-50(35-41-54)29-31-52-37-43-60(58(64)47-52)68-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46-48H,3-24,44-45H2,1-2H3/b30-28+,31-29+
InChIKeyCBRNOUGQSNEQRF-FUEWEDNTSA-N
XLogP18.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.28
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]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

[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate
CID 101351027
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
CID 101127777
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate?
The IUPAC name of [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate (CID 101351033) is [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate?
The canonical SMILES for [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate is CCCCCCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F.
What is the InChIKey of [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate?
The InChIKey is CBRNOUGQSNEQRF-FUEWEDNTSA-N. The full InChI is InChI=1S/C62H76F2O6/c1-3-5-7-9-11-13-15-17-19-21-23-44-67-59-42-36-51(46-57(59)63)30-28-49-32-38-53(39-33-49)61(65)69-55-26-25-27-56(48-55)70-62(66)54-40-34-50(35-41-54)29-31-52-37-43-60(58(64)47-52)68-45-24-22-20-18-16-14-12-10-8-6-4-2/h25-43,46-48H,3-24,44-45H2,1-2H3/b30-28+,31-29+.
What are the key properties of [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate?
[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate has a molecular weight of 955.28 g/mol, XLogP of 18.12, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 101351033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).