(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate

C81H86F6O18 — CID 18767141

IUPAC(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCCCCCCCCOCC(COCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)OCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C81H86F6O18/c82-73-61(79(91)100-57-31-25-54-28-40-70(88)103-67(54)49-57)34-37-64(76(73)85)97-46-22-16-10-3-1-7-13-19-43-94-52-60(96-45-21-15-9-5-6-12-18-24-48-99-66-39-36-63(75(84)78(66)87)81(93)102-59-33-27-56-30-42-72(90)105-69(56)51-59)53-95-44-20-14-8-2-4-11-17-23-47-98-65-38-35-62(74(83)77(65)86)80(92)101-58-32-26-55-29-41-71(89)104-68(55)50-58/h25-42,49-51,60H,1-24,43-48,52-53H2
InChIKeyDVWGKZZHBGHNLC-UHFFFAOYSA-N
MW1461.55 g/mol
LogP18.82
Rot. Bonds47

About (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate

(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate (PubChem CID 18767141) has the molecular formula C81H86F6O18 and a molecular weight of 1461.55 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate
PubChem CID18767141
Molecular FormulaC81H86F6O18
Molecular Weight1461.55 g/mol
Exact Mass1460.57
IUPAC Name(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCCCCCCCCOCC(COCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)OCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C81H86F6O18/c82-73-61(79(91)100-57-31-25-54-28-40-70(88)103-67(54)49-57)34-37-64(76(73)85)97-46-22-16-10-3-1-7-13-19-43-94-52-60(96-45-21-15-9-5-6-12-18-24-48-99-66-39-36-63(75(84)78(66)87)81(93)102-59-33-27-56-30-42-72(90)105-69(56)51-59)53-95-44-20-14-8-2-4-11-17-23-47-98-65-38-35-62(74(83)77(65)86)80(92)101-58-32-26-55-29-41-71(89)104-68(55)50-58/h25-42,49-51,60H,1-24,43-48,52-53H2
InChIKeyDVWGKZZHBGHNLC-UHFFFAOYSA-N
XLogP18.82
TPSA224.91 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.55
LogP ≤ 518.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate?
The IUPAC name of (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate (CID 18767141) is (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(OCCCCCCCCCCOCC(COCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)OCCCCCCCCCCOc2ccc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(F)c2F)c(F)c1F.
What is the InChIKey of (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate?
The InChIKey is DVWGKZZHBGHNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H86F6O18/c82-73-61(79(91)100-57-31-25-54-28-40-70(88)103-67(54)49-57)34-37-64(76(73)85)97-46-22-16-10-3-1-7-13-19-43-94-52-60(96-45-21-15-9-5-6-12-18-24-48-99-66-39-36-63(75(84)78(66)87)81(93)102-59-33-27-56-30-42-72(90)105-69(56)51-59)53-95-44-20-14-8-2-4-11-17-23-47-98-65-38-35-62(74(83)77(65)86)80(92)101-58-32-26-55-29-41-71(89)104-68(55)50-58/h25-42,49-51,60H,1-24,43-48,52-53H2.
What are the key properties of (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate?
(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate has a molecular weight of 1461.55 g/mol, XLogP of 18.82, 47 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decoxy]propoxy]decoxy]-2,3-difluorobenzoate is sourced from PubChem (CID 18767141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).