(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol

C24H22BNO6 — CID 123914087

IUPAC(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2)O/C(O)=C\1
InChIInChI=1S/C24H22BNO6/c1-26-15-23(27)31-25(32-24(28)16-26)19-9-13-20(14-10-19)29-17-18-7-11-22(12-8-18)30-21-5-3-2-4-6-21/h2-16,27-28H,17H2,1H3/b23-15-,24-16?
InChIKeyAIHPKAHGWQPCDJ-NMWLGCIISA-N
MW431.25 g/mol
LogP4.45
Rot. Bonds6

About (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123914087) has the molecular formula C24H22BNO6 and a molecular weight of 431.25 g/mol. Its IUPAC name is (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123914087
Molecular FormulaC24H22BNO6
Molecular Weight431.25 g/mol
Exact Mass431.15
IUPAC Name(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2)O/C(O)=C\1
InChIInChI=1S/C24H22BNO6/c1-26-15-23(27)31-25(32-24(28)16-26)19-9-13-20(14-10-19)29-17-18-7-11-22(12-8-18)30-21-5-3-2-4-6-21/h2-16,27-28H,17H2,1H3/b23-15-,24-16?
InChIKeyAIHPKAHGWQPCDJ-NMWLGCIISA-N
XLogP4.45
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z,7Z)-2-[4-[[3-[4-(2-ethoxyethoxy)-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123322075
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
(4Z)-2-[4-[[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123879143
(4Z)-2-[4-[[3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,4-dimethyl-3-pyridinyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123261994
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938342
(4-methylphenyl)-[4-(4-phenylmethoxyphenoxy)phenyl]methanone
CID 58133171
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol (CID 123914087) is (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol is CN1C=C(O)OB(c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2)O/C(O)=C\1.
What is the InChIKey of (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is AIHPKAHGWQPCDJ-NMWLGCIISA-N. The full InChI is InChI=1S/C24H22BNO6/c1-26-15-23(27)31-25(32-24(28)16-26)19-9-13-20(14-10-19)29-17-18-7-11-22(12-8-18)30-21-5-3-2-4-6-21/h2-16,27-28H,17H2,1H3/b23-15-,24-16?.
What are the key properties of (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 431.25 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-methyl-2-[4-[(4-phenoxyphenyl)methoxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123914087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).