(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate

C24H21BClF4NO2 — CID 20997947

IUPAC(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3cccc(Cl)c3)c2c1.F[B-](F)(F)F
InChIInChI=1S/C24H20ClNO2.BF4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(25)14-19)15-24(28-23)17-8-10-20(27-2)11-9-17;2-1(3,4)5/h4-15H,3H2,1-2H3;/q;-1/p+1/b26-22+;
InChIKeyRZQFRHWGENRLHD-LIUXSCBKSA-O
MW477.69 g/mol
LogP5.94
Rot. Bonds4

About (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate

(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 20997947) has the molecular formula C24H21BClF4NO2 and a molecular weight of 477.69 g/mol. Its IUPAC name is (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
PubChem CID20997947
Molecular FormulaC24H21BClF4NO2
Molecular Weight477.69 g/mol
Exact Mass477.13
IUPAC Name(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3cccc(Cl)c3)c2c1.F[B-](F)(F)F
InChIInChI=1S/C24H20ClNO2.BF4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(25)14-19)15-24(28-23)17-8-10-20(27-2)11-9-17;2-1(3,4)5/h4-15H,3H2,1-2H3;/q;-1/p+1/b26-22+;
InChIKeyRZQFRHWGENRLHD-LIUXSCBKSA-O
XLogP5.94
TPSA36.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
(6-ethyl-2-phenylchromen-4-ylidene)-(4-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 2793149
[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]-(pyridin-3-ylmethyl)azanium
CID 1193926
(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
CID 4112140
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
CID 23411942
(2,3-dimethylphenyl)-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium
CID 3557993
[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
CID 20997937
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The IUPAC name of (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (CID 20997947) is (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The canonical SMILES for (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is CCc1ccc2oc(-c3ccc(OC)cc3)c/c(=[NH+]\c3cccc(Cl)c3)c2c1.F[B-](F)(F)F.
What is the InChIKey of (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The InChIKey is RZQFRHWGENRLHD-LIUXSCBKSA-O. The full InChI is InChI=1S/C24H20ClNO2.BF4/c1-3-16-7-12-23-21(13-16)22(26-19-6-4-5-18(25)14-19)15-24(28-23)17-8-10-20(27-2)11-9-17;2-1(3,4)5/h4-15H,3H2,1-2H3;/q;-1/p+1/b26-22+;.
What are the key properties of (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate has a molecular weight of 477.69 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 20997947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).