8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate

C53H59N3O8 — CID 18979471

IUPAC8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ccc(OCCCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C53H59N3O8/c1-3-52(57)61-33-15-11-7-5-9-13-31-59-46-26-28-48(55-37-46)44-22-17-41(18-23-44)39-63-50-30-21-43(36-54)35-51(50)64-40-42-19-24-45(25-20-42)49-29-27-47(38-56-49)60-32-14-10-6-8-12-16-34-62-53(58)4-2/h3-4,17-30,35,37-38H,1-2,5-16,31-34,39-40H2
InChIKeyBVIDOMXGGIQEEW-UHFFFAOYSA-N
MW866.07 g/mol
LogP11.74
Rot. Bonds30

About 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate

8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate (PubChem CID 18979471) has the molecular formula C53H59N3O8 and a molecular weight of 866.07 g/mol. Its IUPAC name is 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate
PubChem CID18979471
Molecular FormulaC53H59N3O8
Molecular Weight866.07 g/mol
Exact Mass865.43
IUPAC Name8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ccc(OCCCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C53H59N3O8/c1-3-52(57)61-33-15-11-7-5-9-13-31-59-46-26-28-48(55-37-46)44-22-17-41(18-23-44)39-63-50-30-21-43(36-54)35-51(50)64-40-42-19-24-45(25-20-42)49-29-27-47(38-56-49)60-32-14-10-6-8-12-16-34-62-53(58)4-2/h3-4,17-30,35,37-38H,1-2,5-16,31-34,39-40H2
InChIKeyBVIDOMXGGIQEEW-UHFFFAOYSA-N
XLogP11.74
TPSA139.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate?
The IUPAC name of 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate (CID 18979471) is 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate.
What is the SMILES notation for 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate?
The canonical SMILES for 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ccc(OCCCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1.
What is the InChIKey of 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate?
The InChIKey is BVIDOMXGGIQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N3O8/c1-3-52(57)61-33-15-11-7-5-9-13-31-59-46-26-28-48(55-37-46)44-22-17-41(18-23-44)39-63-50-30-21-43(36-54)35-51(50)64-40-42-19-24-45(25-20-42)49-29-27-47(38-56-49)60-32-14-10-6-8-12-16-34-62-53(58)4-2/h3-4,17-30,35,37-38H,1-2,5-16,31-34,39-40H2.
What are the key properties of 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate?
8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate has a molecular weight of 866.07 g/mol, XLogP of 11.74, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[4-[[4-cyano-2-[[4-[5-(8-prop-2-enoyloxyoctoxy)-2-pyridinyl]phenyl]methoxy]phenoxy]methyl]phenyl]-3-pyridinyl]oxy]octyl prop-2-enoate is sourced from PubChem (CID 18979471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).