1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one

C25H24Br2O3 — CID 12905171

IUPAC1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
SMILESO=C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(Br)CCCBr
InChIInChI=1S/C25H24Br2O3/c26-15-7-12-22(27)25(28)21-13-14-23(29-17-19-8-3-1-4-9-19)24(16-21)30-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,16,22H,7,12,15,17-18H2
InChIKeyYICSONKRKAMOPG-UHFFFAOYSA-N
MW532.27 g/mol
LogP6.97
Rot. Bonds11

About 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one

1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one (PubChem CID 12905171) has the molecular formula C25H24Br2O3 and a molecular weight of 532.27 g/mol. Its IUPAC name is 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one.

Molecular Properties

Compound Name1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
PubChem CID12905171
Molecular FormulaC25H24Br2O3
Molecular Weight532.27 g/mol
Exact Mass530.01
IUPAC Name1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one
SMILESO=C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(Br)CCCBr
InChIInChI=1S/C25H24Br2O3/c26-15-7-12-22(27)25(28)21-13-14-23(29-17-19-8-3-1-4-9-19)24(16-21)30-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,16,22H,7,12,15,17-18H2
InChIKeyYICSONKRKAMOPG-UHFFFAOYSA-N
XLogP6.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.27
LogP ≤ 56.97
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

(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
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
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
2-bromo-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]-3-phenylpropan-1-one
CID 167489622
4-bromo-2-(5-methyl-2-phenylmethoxyphenoxy)butanoic acid
CID 154940943
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one?
The IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one (CID 12905171) is 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one.
What is the SMILES notation for 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one?
The canonical SMILES for 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one is O=C(c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(Br)CCCBr.
What is the InChIKey of 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one?
The InChIKey is YICSONKRKAMOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2O3/c26-15-7-12-22(27)25(28)21-13-14-23(29-17-19-8-3-1-4-9-19)24(16-21)30-18-20-10-5-2-6-11-20/h1-6,8-11,13-14,16,22H,7,12,15,17-18H2.
What are the key properties of 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one?
1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one has a molecular weight of 532.27 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(phenylmethoxy)phenyl]-2,5-dibromopentan-1-one is sourced from PubChem (CID 12905171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).