2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan

C14H14Br2O4 — CID 106855607

IUPAC2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan
SMILESCOc1ccc(C(Br)c2ccoc2Br)c(OC)c1OC
InChIInChI=1S/C14H14Br2O4/c1-17-10-5-4-8(12(18-2)13(10)19-3)11(15)9-6-7-20-14(9)16/h4-7,11H,1-3H3
InChIKeyQRSHBTGDKFWZBA-UHFFFAOYSA-N
MW406.07 g/mol
LogP4.55
Rot. Bonds5

About 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan

2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan (PubChem CID 106855607) has the molecular formula C14H14Br2O4 and a molecular weight of 406.07 g/mol. Its IUPAC name is 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan.

Molecular Properties

Compound Name2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan
PubChem CID106855607
Molecular FormulaC14H14Br2O4
Molecular Weight406.07 g/mol
Exact Mass403.93
IUPAC Name2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan
SMILESCOc1ccc(C(Br)c2ccoc2Br)c(OC)c1OC
InChIInChI=1S/C14H14Br2O4/c1-17-10-5-4-8(12(18-2)13(10)19-3)11(15)9-6-7-20-14(9)16/h4-7,11H,1-3H3
InChIKeyQRSHBTGDKFWZBA-UHFFFAOYSA-N
XLogP4.55
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 54.55
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-bromo-2,4-dimethoxyphenyl)-(2-bromofuran-3-yl)methanamine
CID 106851976
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene
CID 61098951
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
(2-methylfuran-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
CID 43588995
(3-methylfuran-2-yl)-(2,3,4-trimethoxyphenyl)methanol
CID 61082570
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
2-bromo-3-[chloro-(5-fluoro-2-methoxyphenyl)methyl]furan
CID 106855501
3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylfuran
CID 61096737
[furan-3-yl-(2,3,4-trimethoxyphenyl)methyl]hydrazine
CID 105305814
2-bromo-3-[chloro-(2,5-dichloro-4-methoxyphenyl)methyl]furan
CID 106855701
1-(2-bromo-4,5-dimethoxyphenyl)-1-(2-bromofuran-3-yl)-N-methylmethanamine
CID 106851573

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan?
The IUPAC name of 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan (CID 106855607) is 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan.
What is the SMILES notation for 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan?
The canonical SMILES for 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan is COc1ccc(C(Br)c2ccoc2Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan?
The InChIKey is QRSHBTGDKFWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2O4/c1-17-10-5-4-8(12(18-2)13(10)19-3)11(15)9-6-7-20-14(9)16/h4-7,11H,1-3H3.
What are the key properties of 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan?
2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan has a molecular weight of 406.07 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan is sourced from PubChem (CID 106855607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).