[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate

C25H24BNO5 — CID 100988153

IUPAC[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate
SMILESCC(=O)OB(OC(C)=O)Oc1ccccc1/C(=N/[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24BNO5/c1-18(21-12-6-4-7-13-21)27-25(22-14-8-5-9-15-22)23-16-10-11-17-24(23)32-26(30-19(2)28)31-20(3)29/h4-18H,1-3H3/b27-25+/t18-/m1/s1
InChIKeyGZLQPHLMNNWMEY-CIWMEQNFSA-N
MW429.28 g/mol
LogP4.78
Rot. Bonds8

About [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate

[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate (PubChem CID 100988153) has the molecular formula C25H24BNO5 and a molecular weight of 429.28 g/mol. Its IUPAC name is [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate
PubChem CID100988153
Molecular FormulaC25H24BNO5
Molecular Weight429.28 g/mol
Exact Mass429.17
IUPAC Name[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate
SMILESCC(=O)OB(OC(C)=O)Oc1ccccc1/C(=N/[C@H](C)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24BNO5/c1-18(21-12-6-4-7-13-21)27-25(22-14-8-5-9-15-22)23-16-10-11-17-24(23)32-26(30-19(2)28)31-20(3)29/h4-18H,1-3H3/b27-25+/t18-/m1/s1
InChIKeyGZLQPHLMNNWMEY-CIWMEQNFSA-N
XLogP4.78
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[acetyloxy-[2-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]phenoxy]boranyl] acetate
CID 100988154
1-phenyl-N-[(1R)-1-phenylethyl]-1-pyridin-2-ylmethanimine
CID 102238244
4-(1-phenylethylimino)pentan-2-one
CID 56976163
N-(1-phenylethyl)benzenecarboximidoyl chloride
CID 14043800
methyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7482491
2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol
CID 136694433
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
propan-2-yl N-(2-methylbenzoyl)-N'-(1-phenylethyl)carbamimidate
CID 4557341
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
(NE)-N-[(2-methoxyphenyl)-phenylmethylidene]hydroxylamine
CID 14927109
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
N-[(E)-1,1-diphenylpropan-2-ylideneamino]benzamide
CID 54785289

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate?
The IUPAC name of [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate (CID 100988153) is [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate.
What is the SMILES notation for [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate?
The canonical SMILES for [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate is CC(=O)OB(OC(C)=O)Oc1ccccc1/C(=N/[C@H](C)c1ccccc1)c1ccccc1.
What is the InChIKey of [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate?
The InChIKey is GZLQPHLMNNWMEY-CIWMEQNFSA-N. The full InChI is InChI=1S/C25H24BNO5/c1-18(21-12-6-4-7-13-21)27-25(22-14-8-5-9-15-22)23-16-10-11-17-24(23)32-26(30-19(2)28)31-20(3)29/h4-18H,1-3H3/b27-25+/t18-/m1/s1.
What are the key properties of [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate?
[acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate has a molecular weight of 429.28 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[2-[C-phenyl-N-[(1R)-1-phenylethyl]carbonimidoyl]phenoxy]boranyl] acetate is sourced from PubChem (CID 100988153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).