2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol

C21H24BrNO4 — CID 155584816

IUPAC2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol
SMILESC=C(Br)/C=C\C(=C)OC1CC(Oc2ccc(C#CC(C)OCCO)nc2)C1
InChIInChI=1S/C21H24BrNO4/c1-15(22)4-5-17(3)26-20-12-21(13-20)27-19-9-8-18(23-14-19)7-6-16(2)25-11-10-24/h4-5,8-9,14,16,20-21,24H,1,3,10-13H2,2H3/b5-4-
InChIKeyJACDGYCVFLTZLC-PLNGDYQASA-N
MW434.33 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol

2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol (PubChem CID 155584816) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol.

Molecular Properties

Compound Name2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol
PubChem CID155584816
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol
SMILESC=C(Br)/C=C\C(=C)OC1CC(Oc2ccc(C#CC(C)OCCO)nc2)C1
InChIInChI=1S/C21H24BrNO4/c1-15(22)4-5-17(3)26-20-12-21(13-20)27-19-9-8-18(23-14-19)7-6-16(2)25-11-10-24/h4-5,8-9,14,16,20-21,24H,1,3,10-13H2,2H3/b5-4-
InChIKeyJACDGYCVFLTZLC-PLNGDYQASA-N
XLogP3.74
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol?
The IUPAC name of 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol (CID 155584816) is 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol.
What is the SMILES notation for 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol?
The canonical SMILES for 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol is C=C(Br)/C=C\C(=C)OC1CC(Oc2ccc(C#CC(C)OCCO)nc2)C1.
What is the InChIKey of 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol?
The InChIKey is JACDGYCVFLTZLC-PLNGDYQASA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-15(22)4-5-17(3)26-20-12-21(13-20)27-19-9-8-18(23-14-19)7-6-16(2)25-11-10-24/h4-5,8-9,14,16,20-21,24H,1,3,10-13H2,2H3/b5-4-.
What are the key properties of 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol?
2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol has a molecular weight of 434.33 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]oxycyclobutyl]oxy-2-pyridinyl]but-3-yn-2-yloxy]ethanol is sourced from PubChem (CID 155584816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).