7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C18H18BrClO2 — CID 71076922

IUPAC7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(Cc2cc(Br)c3c(c2Cl)CC(C)O3)cc1
InChIInChI=1S/C18H18BrClO2/c1-3-21-14-6-4-12(5-7-14)9-13-10-16(19)18-15(17(13)20)8-11(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJMXKHYIGICASMB-UHFFFAOYSA-N
MW381.70 g/mol
LogP5.42
Rot. Bonds4

About 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 71076922) has the molecular formula C18H18BrClO2 and a molecular weight of 381.70 g/mol. Its IUPAC name is 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID71076922
Molecular FormulaC18H18BrClO2
Molecular Weight381.70 g/mol
Exact Mass380.02
IUPAC Name7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCOc1ccc(Cc2cc(Br)c3c(c2Cl)CC(C)O3)cc1
InChIInChI=1S/C18H18BrClO2/c1-3-21-14-6-4-12(5-7-14)9-13-10-16(19)18-15(17(13)20)8-11(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJMXKHYIGICASMB-UHFFFAOYSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 71076922) is 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CCOc1ccc(Cc2cc(Br)c3c(c2Cl)CC(C)O3)cc1.
What is the InChIKey of 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is JMXKHYIGICASMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO2/c1-3-21-14-6-4-12(5-7-14)9-13-10-16(19)18-15(17(13)20)8-11(2)22-18/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 381.70 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 71076922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).