[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate

C23H17BClF4NO3 — CID 23411920

IUPAC[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
SMILESCOC(=O)c1ccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H16ClNO3.BF4/c1-27-23(26)16-8-12-18(13-9-16)25-20-14-22(15-6-10-17(24)11-7-15)28-21-5-3-2-4-19(20)21;2-1(3,4)5/h2-14H,1H3;/q;-1/p+1/b25-20+;
InChIKeyQVCFFEQJDIQUNW-UDLBSFQBSA-O
MW477.65 g/mol
LogP5.15
Rot. Bonds3

About [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate

[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate (PubChem CID 23411920) has the molecular formula C23H17BClF4NO3 and a molecular weight of 477.65 g/mol. Its IUPAC name is [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
PubChem CID23411920
Molecular FormulaC23H17BClF4NO3
Molecular Weight477.65 g/mol
Exact Mass477.09
IUPAC Name[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
SMILESCOC(=O)c1ccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)cc1.F[B-](F)(F)F
InChIInChI=1S/C23H16ClNO3.BF4/c1-27-23(26)16-8-12-18(13-9-16)25-20-14-22(15-6-10-17(24)11-7-15)28-21-5-3-2-4-19(20)21;2-1(3,4)5/h2-14H,1H3;/q;-1/p+1/b25-20+;
InChIKeyQVCFFEQJDIQUNW-UDLBSFQBSA-O
XLogP5.15
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.15
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-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 2793149
(6-hydroxy-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium perchlorate
CID 20998329
(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
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
CID 23411942
[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
methyl 2-(4-chlorophenyl)-1-benzofuran-5-carboxylate
CID 67551871
(6-ethyl-2-phenylchromen-4-ylidene)-(4-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
CID 73350464

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The IUPAC name of [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate (CID 23411920) is [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate.
What is the SMILES notation for [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The canonical SMILES for [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate is COC(=O)c1ccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)cc1.F[B-](F)(F)F.
What is the InChIKey of [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The InChIKey is QVCFFEQJDIQUNW-UDLBSFQBSA-O. The full InChI is InChI=1S/C23H16ClNO3.BF4/c1-27-23(26)16-8-12-18(13-9-16)25-20-14-22(15-6-10-17(24)11-7-15)28-21-5-3-2-4-19(20)21;2-1(3,4)5/h2-14H,1H3;/q;-1/p+1/b25-20+;.
What are the key properties of [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate has a molecular weight of 477.65 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate is sourced from PubChem (CID 23411920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).