2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one

C20H17BrCl2O2 — CID 123203678

IUPAC2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(c2c(Cl)cc(Br)cc2Cl)C(=O)C(CC2=CCC=CC=C2)C1
InChIInChI=1S/C20H17BrCl2O2/c1-25-17-9-13(8-12-6-4-2-3-5-7-12)20(24)19(17)18-15(22)10-14(21)11-16(18)23/h2-4,6-7,10-11,13H,5,8-9H2,1H3
InChIKeyWHWJHCBOMDOZQK-UHFFFAOYSA-N
MW440.16 g/mol
LogP6.53
Rot. Bonds4

About 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one

2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one (PubChem CID 123203678) has the molecular formula C20H17BrCl2O2 and a molecular weight of 440.16 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one
PubChem CID123203678
Molecular FormulaC20H17BrCl2O2
Molecular Weight440.16 g/mol
Exact Mass437.98
IUPAC Name2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one
SMILESCOC1=C(c2c(Cl)cc(Br)cc2Cl)C(=O)C(CC2=CCC=CC=C2)C1
InChIInChI=1S/C20H17BrCl2O2/c1-25-17-9-13(8-12-6-4-2-3-5-7-12)20(24)19(17)18-15(22)10-14(21)11-16(18)23/h2-4,6-7,10-11,13H,5,8-9H2,1H3
InChIKeyWHWJHCBOMDOZQK-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.16
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one?
The IUPAC name of 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one (CID 123203678) is 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one is COC1=C(c2c(Cl)cc(Br)cc2Cl)C(=O)C(CC2=CCC=CC=C2)C1.
What is the InChIKey of 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one?
The InChIKey is WHWJHCBOMDOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2O2/c1-25-17-9-13(8-12-6-4-2-3-5-7-12)20(24)19(17)18-15(22)10-14(21)11-16(18)23/h2-4,6-7,10-11,13H,5,8-9H2,1H3.
What are the key properties of 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one?
2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one has a molecular weight of 440.16 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichlorophenyl)-5-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 123203678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).