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

C22H18BF4NO3 — CID 23411882

IUPAC(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\c3ccc(O)cc3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H17NO3.BF4/c1-25-18-12-6-15(7-13-18)22-14-20(19-4-2-3-5-21(19)26-22)23-16-8-10-17(24)11-9-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;
InChIKeyXQFQIAQLZJRKJW-NMSJBYGBSA-O
MW431.19 g/mol
LogP4.43
Rot. Bonds3

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

(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 23411882) has the molecular formula C22H18BF4NO3 and a molecular weight of 431.19 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
PubChem CID23411882
Molecular FormulaC22H18BF4NO3
Molecular Weight431.19 g/mol
Exact Mass431.13
IUPAC Name(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(-c2c/c(=[NH+]\c3ccc(O)cc3)c3ccccc3o2)cc1.F[B-](F)(F)F
InChIInChI=1S/C22H17NO3.BF4/c1-25-18-12-6-15(7-13-18)22-14-20(19-4-2-3-5-21(19)26-22)23-16-8-10-17(24)11-9-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;
InChIKeyXQFQIAQLZJRKJW-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The IUPAC name of (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (CID 23411882) is (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The canonical SMILES for (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is COc1ccc(-c2c/c(=[NH+]\c3ccc(O)cc3)c3ccccc3o2)cc1.F[B-](F)(F)F.
What is the InChIKey of (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The InChIKey is XQFQIAQLZJRKJW-NMSJBYGBSA-O. The full InChI is InChI=1S/C22H17NO3.BF4/c1-25-18-12-6-15(7-13-18)22-14-20(19-4-2-3-5-21(19)26-22)23-16-8-10-17(24)11-9-16;2-1(3,4)5/h2-14,24H,1H3;/q;-1/p+1/b23-20+;.
What are the key properties of (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
(4-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 (4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 23411882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).