3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan

C15H16BrClO3 — CID 63433198

IUPAC3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
SMILESCCOc1cc(Br)c(C(Cl)c2ccoc2)cc1OCC
InChIInChI=1S/C15H16BrClO3/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h5-9,15H,3-4H2,1-2H3
InChIKeyHEIDVBHVEKMBFT-UHFFFAOYSA-N
MW359.65 g/mol
LogP5.17
Rot. Bonds6

About 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan

3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan (PubChem CID 63433198) has the molecular formula C15H16BrClO3 and a molecular weight of 359.65 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan.

Molecular Properties

Compound Name3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
PubChem CID63433198
Molecular FormulaC15H16BrClO3
Molecular Weight359.65 g/mol
Exact Mass358.00
IUPAC Name3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
SMILESCCOc1cc(Br)c(C(Cl)c2ccoc2)cc1OCC
InChIInChI=1S/C15H16BrClO3/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h5-9,15H,3-4H2,1-2H3
InChIKeyHEIDVBHVEKMBFT-UHFFFAOYSA-N
XLogP5.17
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.65
LogP ≤ 55.17
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

6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
CID 63432715
1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
CID 63433283
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-(2-bromo-4,5-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43497418
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
(4-ethoxyphenyl)-(furan-3-yl)methanol
CID 61100737
3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441143
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
1-bromo-2-[(3-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991491

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan?
The IUPAC name of 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan (CID 63433198) is 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan.
What is the SMILES notation for 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan?
The canonical SMILES for 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan is CCOc1cc(Br)c(C(Cl)c2ccoc2)cc1OCC.
What is the InChIKey of 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan?
The InChIKey is HEIDVBHVEKMBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClO3/c1-3-19-13-7-11(12(16)8-14(13)20-4-2)15(17)10-5-6-18-9-10/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan?
3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan has a molecular weight of 359.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan is sourced from PubChem (CID 63433198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).