[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol

C27H17F2NO3 — CID 44724846

IUPAC[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)c1oc2ccccc2c1-c1cnc2c(c1)COc1ccc(F)cc1-2
InChIInChI=1S/C27H17F2NO3/c28-18-7-5-15(6-8-18)26(31)27-24(20-3-1-2-4-23(20)33-27)16-11-17-14-32-22-10-9-19(29)12-21(22)25(17)30-13-16/h1-13,26,31H,14H2
InChIKeyKCQKZLYDEWAHNS-UHFFFAOYSA-N
MW441.43 g/mol
LogP6.41
Rot. Bonds3

About [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol

[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol (PubChem CID 44724846) has the molecular formula C27H17F2NO3 and a molecular weight of 441.43 g/mol. Its IUPAC name is [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol
PubChem CID44724846
Molecular FormulaC27H17F2NO3
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol
SMILESOC(c1ccc(F)cc1)c1oc2ccccc2c1-c1cnc2c(c1)COc1ccc(F)cc1-2
InChIInChI=1S/C27H17F2NO3/c28-18-7-5-15(6-8-18)26(31)27-24(20-3-1-2-4-23(20)33-27)16-11-17-14-32-22-10-9-19(29)12-21(22)25(17)30-13-16/h1-13,26,31H,14H2
InChIKeyKCQKZLYDEWAHNS-UHFFFAOYSA-N
XLogP6.41
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol?
The IUPAC name of [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol (CID 44724846) is [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol is OC(c1ccc(F)cc1)c1oc2ccccc2c1-c1cnc2c(c1)COc1ccc(F)cc1-2.
What is the InChIKey of [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol?
The InChIKey is KCQKZLYDEWAHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2NO3/c28-18-7-5-15(6-8-18)26(31)27-24(20-3-1-2-4-23(20)33-27)16-11-17-14-32-22-10-9-19(29)12-21(22)25(17)30-13-16/h1-13,26,31H,14H2.
What are the key properties of [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol?
[3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol has a molecular weight of 441.43 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9-fluoro-5H-chromeno[4,3-b]pyridin-3-yl)-1-benzofuran-2-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 44724846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).