(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate

C25H22BF4NO3 — CID 2793149

IUPAC(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
SMILESCCc1ccc2oc(-c3ccccc3)c/c(=[NH+]\c3ccc(C(=O)OC)cc3)c2c1.F[B-](F)(F)F
InChIInChI=1S/C25H21NO3.BF4/c1-3-17-9-14-23-21(15-17)22(16-24(29-23)18-7-5-4-6-8-18)26-20-12-10-19(11-13-20)25(27)28-2;2-1(3,4)5/h4-16H,3H2,1-2H3;/q;-1/p+1/b26-22+;
InChIKeyAYEDPCMFFQAEJS-LIUXSCBKSA-O
MW471.26 g/mol
LogP5.06
Rot. Bonds4

About (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate

(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate (PubChem CID 2793149) has the molecular formula C25H22BF4NO3 and a molecular weight of 471.26 g/mol. Its IUPAC name is (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
PubChem CID2793149
Molecular FormulaC25H22BF4NO3
Molecular Weight471.26 g/mol
Exact Mass471.16
IUPAC Name(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
SMILESCCc1ccc2oc(-c3ccccc3)c/c(=[NH+]\c3ccc(C(=O)OC)cc3)c2c1.F[B-](F)(F)F
InChIInChI=1S/C25H21NO3.BF4/c1-3-17-9-14-23-21(15-17)22(16-24(29-23)18-7-5-4-6-8-18)26-20-12-10-19(11-13-20)25(27)28-2;2-1(3,4)5/h4-16H,3H2,1-2H3;/q;-1/p+1/b26-22+;
InChIKeyAYEDPCMFFQAEJS-LIUXSCBKSA-O
XLogP5.06
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 55.06
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-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
(6-hydroxy-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium perchlorate
CID 20998329
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
6-ethyl-2-phenylchromen-4-one
CID 10999458
(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
[4-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]phenyl]-(6-methyl-2-phenylchromen-4-ylidene)azanium tetrafluoroborate
CID 20997875
[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium tetrafluoroborate
CID 20997937
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium
CID 4112140
(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
CID 18593663
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The IUPAC name of (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate (CID 2793149) is (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate.
What is the SMILES notation for (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The canonical SMILES for (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate is CCc1ccc2oc(-c3ccccc3)c/c(=[NH+]\c3ccc(C(=O)OC)cc3)c2c1.F[B-](F)(F)F.
What is the InChIKey of (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
The InChIKey is AYEDPCMFFQAEJS-LIUXSCBKSA-O. The full InChI is InChI=1S/C25H21NO3.BF4/c1-3-17-9-14-23-21(15-17)22(16-24(29-23)18-7-5-4-6-8-18)26-20-12-10-19(11-13-20)25(27)28-2;2-1(3,4)5/h4-16H,3H2,1-2H3;/q;-1/p+1/b26-22+;.
What are the key properties of (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate?
(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate has a molecular weight of 471.26 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate is sourced from PubChem (CID 2793149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).