2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide

C21H20BrClO3 — CID 163763845

IUPAC2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide
SMILESCCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1.O=C=O
InChIInChI=1S/C20H20BrClO.CO2/c1-2-14-6-11-20(19(21)12-14)23-13-16-4-3-5-18(16)15-7-9-17(22)10-8-15;2-1-3/h6-12H,2-5,13H2,1H3;
InChIKeyMANCGSMWWRUROY-UHFFFAOYSA-N
MW435.75 g/mol
LogP6.10
Rot. Bonds5

About 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide

2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide (PubChem CID 163763845) has the molecular formula C21H20BrClO3 and a molecular weight of 435.75 g/mol. Its IUPAC name is 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide.

Molecular Properties

Compound Name2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide
PubChem CID163763845
Molecular FormulaC21H20BrClO3
Molecular Weight435.75 g/mol
Exact Mass434.03
IUPAC Name2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide
SMILESCCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1.O=C=O
InChIInChI=1S/C20H20BrClO.CO2/c1-2-14-6-11-20(19(21)12-14)23-13-16-4-3-5-18(16)15-7-9-17(22)10-8-15;2-1-3/h6-12H,2-5,13H2,1H3;
InChIKeyMANCGSMWWRUROY-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.75
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide?
The IUPAC name of 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide (CID 163763845) is 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide.
What is the SMILES notation for 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide?
The canonical SMILES for 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide is CCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1.O=C=O.
What is the InChIKey of 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide?
The InChIKey is MANCGSMWWRUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClO.CO2/c1-2-14-6-11-20(19(21)12-14)23-13-16-4-3-5-18(16)15-7-9-17(22)10-8-15;2-1-3/h6-12H,2-5,13H2,1H3;.
What are the key properties of 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide?
2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide has a molecular weight of 435.75 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-4-ethylbenzene;carbon dioxide is sourced from PubChem (CID 163763845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).