2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate

C23H21BClF4NO2 — CID 23411826

IUPAC2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate
SMILESCOc1ccc(C)cc1Cl.F[B-](F)(F)F.[NH2+]=c1cc(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C15H11NO.C8H9ClO.BF4/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;1-6-3-4-8(10-2)7(9)5-6;2-1(3,4)5/h1-10,16H;3-5H,1-2H3;/q;;-1/p+1
InChIKeyPCGCDHOKCSHMHB-UHFFFAOYSA-O
MW465.68 g/mol
LogP5.72
Rot. Bonds2

About 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate

2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate (PubChem CID 23411826) has the molecular formula C23H21BClF4NO2 and a molecular weight of 465.68 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate
PubChem CID23411826
Molecular FormulaC23H21BClF4NO2
Molecular Weight465.68 g/mol
Exact Mass465.13
IUPAC Name2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate
SMILESCOc1ccc(C)cc1Cl.F[B-](F)(F)F.[NH2+]=c1cc(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C15H11NO.C8H9ClO.BF4/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;1-6-3-4-8(10-2)7(9)5-6;2-1(3,4)5/h1-10,16H;3-5H,1-2H3;/q;;-1/p+1
InChIKeyPCGCDHOKCSHMHB-UHFFFAOYSA-O
XLogP5.72
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.72
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-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
(4-chloro-1-benzofuran-2-yl)-(2-methoxy-5-methylphenyl)methanone
CID 114321301
2-(3,4-dimethoxyphenyl)chromen-4-one
CID 158873505
2-[4-methoxy-3-[2-[2-methoxy-5-(4-oxochromen-2-yl)phenyl]ethynyl]phenyl]chromen-4-one
CID 102579300
4-fluoro-2-phenyl-1-benzofuran
CID 11424388
3-hydroxy-2-(2-methoxy-5-methylphenyl)chromen-4-one
CID 71733634
2-phenylchromen-4-one
CID 90124083
6-methyl-2-(4-phenylphenyl)-1-benzofuran
CID 21446826
2-(4-fluoro-3-methoxyphenyl)chromen-4-one
CID 134910411
copper;2-phenylchromen-4-one
CID 175169427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate?
The IUPAC name of 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate (CID 23411826) is 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate.
What is the SMILES notation for 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate?
The canonical SMILES for 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate is COc1ccc(C)cc1Cl.F[B-](F)(F)F.[NH2+]=c1cc(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate?
The InChIKey is PCGCDHOKCSHMHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11NO.C8H9ClO.BF4/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14;1-6-3-4-8(10-2)7(9)5-6;2-1(3,4)5/h1-10,16H;3-5H,1-2H3;/q;;-1/p+1.
What are the key properties of 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate?
2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate has a molecular weight of 465.68 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-methylbenzene;(2-phenylchromen-4-ylidene)azanium;tetrafluoroborate is sourced from PubChem (CID 23411826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).