CID 90372561

C21H17BFNO2 — CID 90372561

IUPAC—
SMILES[B]c1ccc2c(n1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C21H17BFNO2/c1-25-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22)24-21(15)26-19/h2-5,7-9,11-12,19H,6,10H2,1H3
InChIKeyBIDTVRDRMDQVKY-UHFFFAOYSA-N
MW345.18 g/mol
LogP3.76
Rot. Bonds3

About CID 90372561

CID 90372561 (PubChem CID 90372561) has the molecular formula C21H17BFNO2 and a molecular weight of 345.18 g/mol.

Molecular Properties

Compound NameCID 90372561
PubChem CID90372561
Molecular FormulaC21H17BFNO2
Molecular Weight345.18 g/mol
Exact Mass345.13
IUPAC Name—
SMILES[B]c1ccc2c(n1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C21H17BFNO2/c1-25-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22)24-21(15)26-19/h2-5,7-9,11-12,19H,6,10H2,1H3
InChIKeyBIDTVRDRMDQVKY-UHFFFAOYSA-N
XLogP3.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-5H-chromeno[4,3-b]pyridine
CID 5096779
9-fluoro-2,4-bis(4-fluorophenyl)-5H-chromeno[4,3-b]pyridine
CID 17757045
3-(2-phenyl-5H-chromeno[4,3-b]pyridin-4-yl)phenol
CID 122188409
9-fluoro-2,4-diphenyl-5H-chromeno[4,3-b]pyridine
CID 17757040
9-fluoro-4-(4-methoxyphenyl)-2-phenyl-5H-chromeno[4,3-b]pyridine
CID 17757046
2-{3-[2-(4-Fluoro-phenyl)-ethoxy]-phenylethynyl}-6-methyl-pyridine
CID 44392503
2-[4-(3-hydroxyphenyl)-5H-chromeno[4,3-b]pyridin-2-yl]phenol
CID 137133396
2,4-Bis(3-fluoro-4-methoxyphenyl)-6-methylpyridine
CID 740842
2,4-bis(4-ethoxyphenyl)-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
CID 5916945
2-(4-fluorophenyl)-4-phenyl-5H-chromeno[4,3-b]pyridine
CID 17757007
4-(4-methoxyphenyl)-2-phenyl-5H-chromeno[4,3-b]pyridine
CID 17757008
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-5H-chromeno[4,3-b]pyridine
CID 17757009

Frequently Asked Questions

What is the IUPAC name of CID 90372561?
The IUPAC name of CID 90372561 (CID 90372561) is not available.
What is the SMILES notation for CID 90372561?
The canonical SMILES for CID 90372561 is [B]c1ccc2c(n1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2.
What is the InChIKey of CID 90372561?
The InChIKey is BIDTVRDRMDQVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BFNO2/c1-25-16-8-9-18(23)17(12-16)13-2-4-14(5-3-13)19-10-6-15-7-11-20(22)24-21(15)26-19/h2-5,7-9,11-12,19H,6,10H2,1H3.
What are the key properties of CID 90372561?
CID 90372561 has a molecular weight of 345.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90372561 is sourced from PubChem (CID 90372561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).