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

C22H18BF4NO3 — CID 23411881

IUPAC(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\c3cccc(O)c3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H17NO3.BF4/c1-25-18-11-9-15(10-12-18)22-14-20(19-7-2-3-8-21(19)26-22)23-16-5-4-6-17(24)13-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;
InChIKeyOAMHYONZRJVYFQ-NMSJBYGBSA-O
MW431.19 g/mol
LogP4.43
Rot. Bonds3

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

(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 23411881) has the molecular formula C22H18BF4NO3 and a molecular weight of 431.19 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
PubChem CID23411881
Molecular FormulaC22H18BF4NO3
Molecular Weight431.19 g/mol
Exact Mass431.13
IUPAC Name(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\c3cccc(O)c3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H17NO3.BF4/c1-25-18-11-9-15(10-12-18)22-14-20(19-7-2-3-8-21(19)26-22)23-16-5-4-6-17(24)13-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;
InChIKeyOAMHYONZRJVYFQ-NMSJBYGBSA-O
XLogP4.43
TPSA56.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
CID 23411942
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
[2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium tetrafluoroborate
CID 23411909
[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
CID 20997937
(6-ethyl-2-phenylchromen-4-ylidene)-(4-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
CID 20997939
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
(2,3-dimethylphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium
CID 3557993

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The IUPAC name of (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (CID 23411881) is (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The canonical SMILES for (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is COc1ccc(-c2c/c(=[NH+]\c3cccc(O)c3)c3ccccc3o2)cc1.F[B-](F)(F)F.
What is the InChIKey of (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The InChIKey is OAMHYONZRJVYFQ-NMSJBYGBSA-O. The full InChI is InChI=1S/C22H17NO3.BF4/c1-25-18-11-9-15(10-12-18)22-14-20(19-7-2-3-8-21(19)26-22)23-16-5-4-6-17(24)13-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;.
What are the key properties of (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate has a molecular weight of 431.19 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 23411881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).