[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate

C22H19BF4N2O2 — CID 23411909

IUPAC[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H18N2O2.BF4/c1-25-18-10-8-17(9-11-18)22-13-20(19-6-2-3-7-21(19)26-22)24-15-16-5-4-12-23-14-16;2-1(3,4)5/h2-14H,15H2,1H3;/q;-1/p+1/b24-20+;
InChIKeyVQYROAQAADLDTN-UUTNPJQJSA-O
MW430.21 g/mol
LogP3.98
Rot. Bonds4

About [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate

[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate (PubChem CID 23411909) has the molecular formula C22H19BF4N2O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate
PubChem CID23411909
Molecular FormulaC22H19BF4N2O2
Molecular Weight430.21 g/mol
Exact Mass430.15
IUPAC Name[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H18N2O2.BF4/c1-25-18-10-8-17(9-11-18)22-13-20(19-6-2-3-7-21(19)26-22)24-15-16-5-4-12-23-14-16;2-1(3,4)5/h2-14H,15H2,1H3;/q;-1/p+1/b24-20+;
InChIKeyVQYROAQAADLDTN-UUTNPJQJSA-O
XLogP3.98
TPSA49.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium
CID 1193926
[6-hydroxy-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998275
[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998139
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
[2-(3,4-dimethoxyphenyl)-6-methylchromen-4-ylidene]-(pyridin-3-ylmethyl)azanium perchlorate
CID 20998201
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]-(2-phenylethyl)azanium
CID 1181688
[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate?
The IUPAC name of [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate (CID 23411909) is [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate.
What is the SMILES notation for [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate?
The canonical SMILES for [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate is COc1ccc(-c2c/c(=[NH+]\Cc3cccnc3)c3ccccc3o2)cc1.F[B-](F)(F)F.
What is the InChIKey of [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate?
The InChIKey is VQYROAQAADLDTN-UUTNPJQJSA-O. The full InChI is InChI=1S/C22H18N2O2.BF4/c1-25-18-10-8-17(9-11-18)22-13-20(19-6-2-3-7-21(19)26-22)24-15-16-5-4-12-23-14-16;2-1(3,4)5/h2-14H,15H2,1H3;/q;-1/p+1/b24-20+;.
What are the key properties of [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate?
[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate has a molecular weight of 430.21 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate is sourced from PubChem (CID 23411909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).