6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate

C44H44N2O6 — CID 58721338

IUPAC6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H44N2O6/c1-3-43(47)51-31-11-7-5-9-29-49-41-25-15-35(16-26-41)13-21-39-23-19-37(33-45-39)38-20-24-40(46-34-38)22-14-36-17-27-42(28-18-36)50-30-10-6-8-12-32-52-44(48)4-2/h3-4,15-20,23-28,33-34H,1-2,5-12,29-32H2
InChIKeyWFNNRUVQHQIXMP-UHFFFAOYSA-N
MW696.84 g/mol
LogP8.28
Rot. Bonds19

About 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate

6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate (PubChem CID 58721338) has the molecular formula C44H44N2O6 and a molecular weight of 696.84 g/mol. Its IUPAC name is 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate
PubChem CID58721338
Molecular FormulaC44H44N2O6
Molecular Weight696.84 g/mol
Exact Mass696.32
IUPAC Name6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H44N2O6/c1-3-43(47)51-31-11-7-5-9-29-49-41-25-15-35(16-26-41)13-21-39-23-19-37(33-45-39)38-20-24-40(46-34-38)22-14-36-17-27-42(28-18-36)50-30-10-6-8-12-32-52-44(48)4-2/h3-4,15-20,23-28,33-34H,1-2,5-12,29-32H2
InChIKeyWFNNRUVQHQIXMP-UHFFFAOYSA-N
XLogP8.28
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate (CID 58721338) is 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCCCCOC(=O)C=C)cc4)nc3)cn2)cc1.
What is the InChIKey of 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is WFNNRUVQHQIXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O6/c1-3-43(47)51-31-11-7-5-9-29-49-41-25-15-35(16-26-41)13-21-39-23-19-37(33-45-39)38-20-24-40(46-34-38)22-14-36-17-27-42(28-18-36)50-30-10-6-8-12-32-52-44(48)4-2/h3-4,15-20,23-28,33-34H,1-2,5-12,29-32H2.
What are the key properties of 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate?
6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 696.84 g/mol, XLogP of 8.28, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[5-[6-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]-3-pyridinyl]-2-pyridinyl]ethynyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 58721338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).