7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one

C36H50BrF2NO5 — CID 162356727

IUPAC7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(OC(CCCCCCCCCCO)C(CCCCBr)CCCCCCO)ccc2cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C36H50BrF2NO5/c37-20-12-11-16-27(15-9-6-8-14-22-42)33(17-10-5-3-1-2-4-7-13-21-41)44-34-19-18-28-25-32(36(43)45-35(28)40-34)29-23-30(38)26-31(39)24-29/h18-19,23-27,33,41-42H,1-17,20-22H2
InChIKeyBDMWBESQQLTAMV-UHFFFAOYSA-N
MW694.70 g/mol
LogP9.51
Rot. Bonds24

About 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one

7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one (PubChem CID 162356727) has the molecular formula C36H50BrF2NO5 and a molecular weight of 694.70 g/mol. Its IUPAC name is 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one
PubChem CID162356727
Molecular FormulaC36H50BrF2NO5
Molecular Weight694.70 g/mol
Exact Mass693.28
IUPAC Name7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(OC(CCCCCCCCCCO)C(CCCCBr)CCCCCCO)ccc2cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C36H50BrF2NO5/c37-20-12-11-16-27(15-9-6-8-14-22-42)33(17-10-5-3-1-2-4-7-13-21-41)44-34-19-18-28-25-32(36(43)45-35(28)40-34)29-23-30(38)26-31(39)24-29/h18-19,23-27,33,41-42H,1-17,20-22H2
InChIKeyBDMWBESQQLTAMV-UHFFFAOYSA-N
XLogP9.51
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one (CID 162356727) is 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one is O=c1oc2nc(OC(CCCCCCCCCCO)C(CCCCBr)CCCCCCO)ccc2cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is BDMWBESQQLTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50BrF2NO5/c37-20-12-11-16-27(15-9-6-8-14-22-42)33(17-10-5-3-1-2-4-7-13-21-41)44-34-19-18-28-25-32(36(43)45-35(28)40-34)29-23-30(38)26-31(39)24-29/h18-19,23-27,33,41-42H,1-17,20-22H2.
What are the key properties of 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one?
7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 694.70 g/mol, XLogP of 9.51, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(4-bromobutyl)-1,18-dihydroxyoctadecan-8-yl]oxy-3-(3,5-difluorophenyl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 162356727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).