(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate

C24H21BClF4NO4 — CID 23411989

IUPAC(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(/[NH+]=c2\cc(-c3ccc(OC)c(OC)c3)oc3ccccc23)cc1Cl.F[B-](F)(F)F
InChIInChI=1S/C24H20ClNO4.BF4/c1-27-21-11-9-16(13-18(21)25)26-19-14-23(30-20-7-5-4-6-17(19)20)15-8-10-22(28-2)24(12-15)29-3;2-1(3,4)5/h4-14H,1-3H3;/q;-1/p+1/b26-19+;
InChIKeyONTXPOFQVMWARG-MGXPCBRFSA-O
MW509.69 g/mol
LogP5.39
Rot. Bonds5

About (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate

(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (PubChem CID 23411989) has the molecular formula C24H21BClF4NO4 and a molecular weight of 509.69 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
PubChem CID23411989
Molecular FormulaC24H21BClF4NO4
Molecular Weight509.69 g/mol
Exact Mass509.12
IUPAC Name(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
SMILESCOc1ccc(/[NH+]=c2\cc(-c3ccc(OC)c(OC)c3)oc3ccccc23)cc1Cl.F[B-](F)(F)F
InChIInChI=1S/C24H20ClNO4.BF4/c1-27-21-11-9-16(13-18(21)25)26-19-14-23(30-20-7-5-4-6-17(19)20)15-8-10-22(28-2)24(12-15)29-3;2-1(3,4)5/h4-14H,1-3H3;/q;-1/p+1/b26-19+;
InChIKeyONTXPOFQVMWARG-MGXPCBRFSA-O
XLogP5.39
TPSA54.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate
CID 23411826
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
CID 23411942
(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
CID 20997881
[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
2-(4-fluoro-3-methoxyphenyl)chromen-4-one
CID 134910411

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate (CID 23411989) is (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is COc1ccc(/[NH+]=c2\cc(-c3ccc(OC)c(OC)c3)oc3ccccc23)cc1Cl.F[B-](F)(F)F.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
The InChIKey is ONTXPOFQVMWARG-MGXPCBRFSA-O. The full InChI is InChI=1S/C24H20ClNO4.BF4/c1-27-21-11-9-16(13-18(21)25)26-19-14-23(30-20-7-5-4-6-17(19)20)15-8-10-22(28-2)24(12-15)29-3;2-1(3,4)5/h4-14H,1-3H3;/q;-1/p+1/b26-19+;.
What are the key properties of (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate?
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate has a molecular weight of 509.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 23411989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).