(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one

C24H23BrO3 — CID 93481400

IUPAC(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
SMILESCC[C@@H](Br)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H23BrO3/c1-2-21(25)24(26)20-13-14-22(27-16-18-9-5-3-6-10-18)23(15-20)28-17-19-11-7-4-8-12-19/h3-15,21H,2,16-17H2,1H3/t21-/m1/s1
InChIKeyKNOWDHPHAZOWLT-OAQYLSRUSA-N
MW439.35 g/mol
LogP6.20
Rot. Bonds9

About (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one

(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one (PubChem CID 93481400) has the molecular formula C24H23BrO3 and a molecular weight of 439.35 g/mol. Its IUPAC name is (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one.

Molecular Properties

Compound Name(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
PubChem CID93481400
Molecular FormulaC24H23BrO3
Molecular Weight439.35 g/mol
Exact Mass438.08
IUPAC Name(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
SMILESCC[C@@H](Br)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H23BrO3/c1-2-21(25)24(26)20-13-14-22(27-16-18-9-5-3-6-10-18)23(15-20)28-17-19-11-7-4-8-12-19/h3-15,21H,2,16-17H2,1H3/t21-/m1/s1
InChIKeyKNOWDHPHAZOWLT-OAQYLSRUSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
CID 12905171
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one?
The IUPAC name of (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one (CID 93481400) is (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one.
What is the SMILES notation for (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one?
The canonical SMILES for (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one is CC[C@@H](Br)C(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one?
The InChIKey is KNOWDHPHAZOWLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23BrO3/c1-2-21(25)24(26)20-13-14-22(27-16-18-9-5-3-6-10-18)23(15-20)28-17-19-11-7-4-8-12-19/h3-15,21H,2,16-17H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one?
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one has a molecular weight of 439.35 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one is sourced from PubChem (CID 93481400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).