5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol

C45H46ClF7N4O5 — CID 88546393

IUPAC5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol
SMILESCOc1cc2cc(CC(O)(CC(C)(CC(C(C)(C)c3cc(F)ccc3C)C(O)(Cc3cc4cc(OC)ncc4[nH]3)C(F)(F)F)c3cc(Cl)cc4c3OCC4)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C45H46ClF7N4O5/c1-24-7-8-29(47)17-32(24)40(2,3)36(43(59,45(51,52)53)19-31-13-27-15-38(61-6)55-22-35(27)57-31)20-41(4,33-16-28(46)11-25-9-10-62-39(25)33)23-42(58,44(48,49)50)18-30-12-26-14-37(60-5)54-21-34(26)56-30/h7-8,11-17,21-22,36,56-59H,9-10,18-20,23H2,1-6H3
InChIKeyJCYGOWJJBLMDOU-UHFFFAOYSA-N
MW891.32 g/mol
LogP10.20
Rot. Bonds14

About 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol

5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol (PubChem CID 88546393) has the molecular formula C45H46ClF7N4O5 and a molecular weight of 891.32 g/mol. Its IUPAC name is 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol.

Molecular Properties

Compound Name5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol
PubChem CID88546393
Molecular FormulaC45H46ClF7N4O5
Molecular Weight891.32 g/mol
Exact Mass890.30
IUPAC Name5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol
SMILESCOc1cc2cc(CC(O)(CC(C)(CC(C(C)(C)c3cc(F)ccc3C)C(O)(Cc3cc4cc(OC)ncc4[nH]3)C(F)(F)F)c3cc(Cl)cc4c3OCC4)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C45H46ClF7N4O5/c1-24-7-8-29(47)17-32(24)40(2,3)36(43(59,45(51,52)53)19-31-13-27-15-38(61-6)55-22-35(27)57-31)20-41(4,33-16-28(46)11-25-9-10-62-39(25)33)23-42(58,44(48,49)50)18-30-12-26-14-37(60-5)54-21-34(26)56-30/h7-8,11-17,21-22,36,56-59H,9-10,18-20,23H2,1-6H3
InChIKeyJCYGOWJJBLMDOU-UHFFFAOYSA-N
XLogP10.20
TPSA125.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.32
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol?
The IUPAC name of 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol (CID 88546393) is 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol.
What is the SMILES notation for 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol?
The canonical SMILES for 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol is COc1cc2cc(CC(O)(CC(C)(CC(C(C)(C)c3cc(F)ccc3C)C(O)(Cc3cc4cc(OC)ncc4[nH]3)C(F)(F)F)c3cc(Cl)cc4c3OCC4)C(F)(F)F)[nH]c2cn1.
What is the InChIKey of 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol?
The InChIKey is JCYGOWJJBLMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClF7N4O5/c1-24-7-8-29(47)17-32(24)40(2,3)36(43(59,45(51,52)53)19-31-13-27-15-38(61-6)55-22-35(27)57-31)20-41(4,33-16-28(46)11-25-9-10-62-39(25)33)23-42(58,44(48,49)50)18-30-12-26-14-37(60-5)54-21-34(26)56-30/h7-8,11-17,21-22,36,56-59H,9-10,18-20,23H2,1-6H3.
What are the key properties of 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol?
5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol has a molecular weight of 891.32 g/mol, XLogP of 10.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1,8,8,8-hexafluoro-3-[2-(5-fluoro-2-methylphenyl)propan-2-yl]-2,7-bis[(5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5-methyloctane-2,7-diol is sourced from PubChem (CID 88546393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).