(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone

C17H17BrO5 — CID 129012233

IUPAC(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C17H17BrO5/c1-20-12-7-5-10(9-14(12)22-3)16(19)11-6-8-13(21-2)17(23-4)15(11)18/h5-9H,1-4H3
InChIKeyNCSGCWFBVTWEOE-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.71
Rot. Bonds6

About (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone

(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 129012233) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone
PubChem CID129012233
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C17H17BrO5/c1-20-12-7-5-10(9-14(12)22-3)16(19)11-6-8-13(21-2)17(23-4)15(11)18/h5-9H,1-4H3
InChIKeyNCSGCWFBVTWEOE-UHFFFAOYSA-N
XLogP3.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107987119
(2,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 114368506
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
(3,4-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963923
(3,5-dibromo-4-methylphenyl)-(3,4-dimethoxyphenyl)methanone
CID 170985664
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
3-(3,4-dimethoxybenzoyl)-2-methoxybenzaldehyde
CID 140507897
3-amino-1-(2-bromo-3,4-dimethoxyphenyl)propan-1-one
CID 117464809
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
(3,4-dimethoxyphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463044

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone (CID 129012233) is (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2ccc(OC)c(OC)c2Br)cc1OC.
What is the InChIKey of (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is NCSGCWFBVTWEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-20-12-7-5-10(9-14(12)22-3)16(19)11-6-8-13(21-2)17(23-4)15(11)18/h5-9H,1-4H3.
What are the key properties of (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone?
(2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 381.22 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 129012233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).