4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol

C20H20BrClO — CID 68654616

IUPAC4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol
SMILESOc1ccc(C=C2CCCCCC2c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H20BrClO/c21-17-9-7-15(8-10-17)18-5-3-1-2-4-16(18)12-14-6-11-20(23)19(22)13-14/h6-13,18,23H,1-5H2
InChIKeyARPXCJUONOPKHF-UHFFFAOYSA-N
MW391.74 g/mol
LogP6.94
Rot. Bonds2

About 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol

4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol (PubChem CID 68654616) has the molecular formula C20H20BrClO and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol
PubChem CID68654616
Molecular FormulaC20H20BrClO
Molecular Weight391.74 g/mol
Exact Mass390.04
IUPAC Name4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol
SMILESOc1ccc(C=C2CCCCCC2c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H20BrClO/c21-17-9-7-15(8-10-17)18-5-3-1-2-4-16(18)12-14-6-11-20(23)19(22)13-14/h6-13,18,23H,1-5H2
InChIKeyARPXCJUONOPKHF-UHFFFAOYSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol?
The IUPAC name of 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol (CID 68654616) is 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol.
What is the SMILES notation for 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol?
The canonical SMILES for 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol is Oc1ccc(C=C2CCCCCC2c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol?
The InChIKey is ARPXCJUONOPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClO/c21-17-9-7-15(8-10-17)18-5-3-1-2-4-16(18)12-14-6-11-20(23)19(22)13-14/h6-13,18,23H,1-5H2.
What are the key properties of 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol?
4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol has a molecular weight of 391.74 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)cycloheptylidene]methyl]-2-chlorophenol is sourced from PubChem (CID 68654616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).