2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one

C24H22Br2O4 — CID 102239440

IUPAC2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)cc2OCc2ccccc2)cc1
InChIInChI=1S/C24H22Br2O4/c1-28-18-10-8-17(9-11-18)22(25)23(26)24(27)20-13-12-19(29-2)14-21(20)30-15-16-6-4-3-5-7-16/h3-14,22-23H,15H2,1-2H3
InChIKeyLSSGJEMLYHPATJ-UHFFFAOYSA-N
MW534.24 g/mol
LogP6.37
Rot. Bonds9

About 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one

2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one (PubChem CID 102239440) has the molecular formula C24H22Br2O4 and a molecular weight of 534.24 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
PubChem CID102239440
Molecular FormulaC24H22Br2O4
Molecular Weight534.24 g/mol
Exact Mass531.99
IUPAC Name2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)cc2OCc2ccccc2)cc1
InChIInChI=1S/C24H22Br2O4/c1-28-18-10-8-17(9-11-18)22(25)23(26)24(27)20-13-12-19(29-2)14-21(20)30-15-16-6-4-3-5-7-16/h3-14,22-23H,15H2,1-2H3
InChIKeyLSSGJEMLYHPATJ-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
2-(4-hydroxy-5-methoxy-2-phenylmethoxyphenyl)-3,3-dimethoxy-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one
CID 134937782
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
(4-methoxyphenyl)-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)methanol
CID 25132186
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
(2-bromo-5-propoxyphenyl)-(4-methoxy-2-phenylmethoxyphenyl)methanone
CID 22897761

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one (CID 102239440) is 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one is COc1ccc(C(Br)C(Br)C(=O)c2ccc(OC)cc2OCc2ccccc2)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
The InChIKey is LSSGJEMLYHPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2O4/c1-28-18-10-8-17(9-11-18)22(25)23(26)24(27)20-13-12-19(29-2)14-21(20)30-15-16-6-4-3-5-7-16/h3-14,22-23H,15H2,1-2H3.
What are the key properties of 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one?
2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one has a molecular weight of 534.24 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-methoxyphenyl)-1-(4-methoxy-2-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 102239440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).