(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone

C15H19BrO4 — CID 61273178

IUPAC(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone
SMILESCCOc1cc(Br)c(C(=O)C2CCOC2)cc1OCC
InChIInChI=1S/C15H19BrO4/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h7-8,10H,3-6,9H2,1-2H3
InChIKeyQWYNPXYULYYDEM-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds6

About (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone

(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone (PubChem CID 61273178) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone
PubChem CID61273178
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone
SMILESCCOc1cc(Br)c(C(=O)C2CCOC2)cc1OCC
InChIInChI=1S/C15H19BrO4/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h7-8,10H,3-6,9H2,1-2H3
InChIKeyQWYNPXYULYYDEM-UHFFFAOYSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4,5-diethoxyphenyl)-(1,4-dioxan-2-yl)methanone
CID 62799898
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
5-bromo-1,3-dimethyl-6-(oxolane-3-carbonyl)benzimidazol-2-one
CID 62351836
(4-ethoxyphenyl)-(oxolan-3-yl)methanone
CID 61272590
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
(3-amino-5-bromophenyl)-(oxolan-3-yl)methanone
CID 116597079
(4-bromothiophen-3-yl)-(oxolan-3-yl)methanone
CID 79596493
(2-bromo-5-methylphenyl)-(oxan-3-yl)methanone
CID 107138551
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
(4-fluoro-2-methylphenyl)-(oxolan-3-yl)methanone
CID 65330614
4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
CID 62905177
(4-bromonaphthalen-1-yl)-(oxolan-3-yl)methanone
CID 79597549

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone?
The IUPAC name of (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone (CID 61273178) is (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone?
The canonical SMILES for (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone is CCOc1cc(Br)c(C(=O)C2CCOC2)cc1OCC.
What is the InChIKey of (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone?
The InChIKey is QWYNPXYULYYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone?
(2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone has a molecular weight of 343.22 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-diethoxyphenyl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 61273178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).