8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate

C54H71F3O9 — CID 18767070

IUPAC8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCOCC(COCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)OCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C54H71F3O9/c1-42(45-22-28-48(55)29-23-45)52(58)64-37-19-13-6-4-10-16-34-61-40-51(63-36-18-12-8-9-15-21-39-66-54(60)44(3)47-26-32-50(57)33-27-47)41-62-35-17-11-5-7-14-20-38-65-53(59)43(2)46-24-30-49(56)31-25-46/h22-33,51H,1-21,34-41H2
InChIKeyPJAYNRKZWCKZEB-UHFFFAOYSA-N
MW921.15 g/mol
LogP12.61
Rot. Bonds38

About 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate

8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate (PubChem CID 18767070) has the molecular formula C54H71F3O9 and a molecular weight of 921.15 g/mol. Its IUPAC name is 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
PubChem CID18767070
Molecular FormulaC54H71F3O9
Molecular Weight921.15 g/mol
Exact Mass920.51
IUPAC Name8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCCOCC(COCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)OCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C54H71F3O9/c1-42(45-22-28-48(55)29-23-45)52(58)64-37-19-13-6-4-10-16-34-61-40-51(63-36-18-12-8-9-15-21-39-66-54(60)44(3)47-26-32-50(57)33-27-47)41-62-35-17-11-5-7-14-20-38-65-53(59)43(2)46-24-30-49(56)31-25-46/h22-33,51H,1-21,34-41H2
InChIKeyPJAYNRKZWCKZEB-UHFFFAOYSA-N
XLogP12.61
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.15
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate with MolForge

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Related Compounds

10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
CID 18767125
methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
CID 18767093
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029
ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
CID 70191731
10-[2,3-bis[10-(anthracene-9-carbonyloxy)decoxy]propoxy]decyl anthracene-9-carboxylate
CID 18767006
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
CID 22766142
2-[2,3-bis(4-hydroxybutoxy)propoxy]ethyl hydrogen carbonate
CID 164775709
1-(4-fluorophenyl)-4-(2-methylpropoxy)butan-1-one
CID 43793381
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
2,3-bis(12-bromododecoxy)propan-1-ol
CID 10674851

Frequently Asked Questions

What is the IUPAC name of 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate (CID 18767070) is 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate is C=C(C(=O)OCCCCCCCCOCC(COCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)OCCCCCCCCOC(=O)C(=C)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate?
The InChIKey is PJAYNRKZWCKZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71F3O9/c1-42(45-22-28-48(55)29-23-45)52(58)64-37-19-13-6-4-10-16-34-61-40-51(63-36-18-12-8-9-15-21-39-66-54(60)44(3)47-26-32-50(57)33-27-47)41-62-35-17-11-5-7-14-20-38-65-53(59)43(2)46-24-30-49(56)31-25-46/h22-33,51H,1-21,34-41H2.
What are the key properties of 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate?
8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate has a molecular weight of 921.15 g/mol, XLogP of 12.61, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 18767070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).