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

C81H80F6O21 — CID 18767121

IUPAC(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate
SMILESO=C(CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OCC(COC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F
InChIInChI=1S/C81H80F6O21/c82-73-58(79(94)103-54-31-25-51-28-40-70(91)106-64(51)46-54)34-37-61(76(73)85)97-43-19-13-7-1-4-10-16-22-67(88)100-49-57(102-69(90)24-18-12-6-3-9-15-21-45-99-63-39-36-60(75(84)78(63)87)81(96)105-56-33-27-53-30-42-72(93)108-66(53)48-56)50-101-68(89)23-17-11-5-2-8-14-20-44-98-62-38-35-59(74(83)77(62)86)80(95)104-55-32-26-52-29-41-71(92)107-65(52)47-55/h25-42,46-48,57H,1-24,43-45,49-50H2
InChIKeySTSPHELPPLGGGS-UHFFFAOYSA-N
MW1503.50 g/mol
LogP17.40
Rot. Bonds44

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

(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate (PubChem CID 18767121) has the molecular formula C81H80F6O21 and a molecular weight of 1503.50 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]decanoyloxy]propoxy]-10-oxodecoxy]-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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate
PubChem CID18767121
Molecular FormulaC81H80F6O21
Molecular Weight1503.50 g/mol
Exact Mass1502.51
IUPAC Name(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate
SMILESO=C(CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OCC(COC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F
InChIInChI=1S/C81H80F6O21/c82-73-58(79(94)103-54-31-25-51-28-40-70(91)106-64(51)46-54)34-37-61(76(73)85)97-43-19-13-7-1-4-10-16-22-67(88)100-49-57(102-69(90)24-18-12-6-3-9-15-21-45-99-63-39-36-60(75(84)78(63)87)81(96)105-56-33-27-53-30-42-72(93)108-66(53)48-56)50-101-68(89)23-17-11-5-2-8-14-20-44-98-62-38-35-59(74(83)77(62)86)80(95)104-55-32-26-52-29-41-71(92)107-65(52)47-55/h25-42,46-48,57H,1-24,43-45,49-50H2
InChIKeySTSPHELPPLGGGS-UHFFFAOYSA-N
XLogP17.40
TPSA276.12 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.50
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate with MolForge

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Related Compounds

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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]decanoyloxy]propoxy]-10-oxodecoxy]-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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate (CID 18767121) is (2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decanoyloxy]propoxy]-10-oxodecoxy]-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]decanoyloxy]propoxy]-10-oxodecoxy]-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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate is O=C(CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OCC(COC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(F)c1F)OC(=O)CCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate?
The InChIKey is STSPHELPPLGGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H80F6O21/c82-73-58(79(94)103-54-31-25-51-28-40-70(91)106-64(51)46-54)34-37-61(76(73)85)97-43-19-13-7-1-4-10-16-22-67(88)100-49-57(102-69(90)24-18-12-6-3-9-15-21-45-99-63-39-36-60(75(84)78(63)87)81(96)105-56-33-27-53-30-42-72(93)108-66(53)48-56)50-101-68(89)23-17-11-5-2-8-14-20-44-98-62-38-35-59(74(83)77(62)86)80(95)104-55-32-26-52-29-41-71(92)107-65(52)47-55/h25-42,46-48,57H,1-24,43-45,49-50H2.
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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate?
(2-oxochromen-7-yl) 4-[10-[2,3-bis[10-[2,3-difluoro-4-(2-oxochromen-7-yl)oxycarbonylphenoxy]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate has a molecular weight of 1503.50 g/mol, XLogP of 17.40, 44 rotatable bonds, 0 hydrogen bond donors, and 21 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]decanoyloxy]propoxy]-10-oxodecoxy]-2,3-difluorobenzoate is sourced from PubChem (CID 18767121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).