1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione

C16H15BrO5 — CID 159254537

IUPAC1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C16H15BrO5/c1-20-14-6-3-10(9-15(14)21-2)11(18)4-5-12(19)13-7-8-16(17)22-13/h3,6-9H,4-5H2,1-2H3
InChIKeyZFHUONBHIXAYSM-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.91
Rot. Bonds7

About 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione

1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione (PubChem CID 159254537) has the molecular formula C16H15BrO5 and a molecular weight of 367.20 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
PubChem CID159254537
Molecular FormulaC16H15BrO5
Molecular Weight367.20 g/mol
Exact Mass366.01
IUPAC Name1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C16H15BrO5/c1-20-14-6-3-10(9-15(14)21-2)11(18)4-5-12(19)13-7-8-16(17)22-13/h3,6-9H,4-5H2,1-2H3
InChIKeyZFHUONBHIXAYSM-UHFFFAOYSA-N
XLogP3.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N'-(3,4-dimethoxybenzoyl)furan-2-carbohydrazide
CID 2355027
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(5-bromofuran-2-yl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 114964535
(4-amino-3-methoxyphenyl)-(5-bromofuran-2-yl)methanone
CID 104785062
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
CID 115815449
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 94311085
methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
CID 58248641
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione (CID 159254537) is 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc(Br)o2)cc1OC.
What is the InChIKey of 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
The InChIKey is ZFHUONBHIXAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO5/c1-20-14-6-3-10(9-15(14)21-2)11(18)4-5-12(19)13-7-8-16(17)22-13/h3,6-9H,4-5H2,1-2H3.
What are the key properties of 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione?
1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione has a molecular weight of 367.20 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 159254537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).