2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid

C30H28Cl4O8 — CID 70453710

IUPAC2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid
SMILESCC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1.CC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1
InChIInChI=1S/2C15H14Cl2O4/c2*1-8-4-9(6-10(18)5-8)11-2-3-12(15(17)14(11)16)21-7-13(19)20/h2*2-3,6,8H,4-5,7H2,1H3,(H,19,20)
InChIKeyPAFFFCPGJIZEQV-UHFFFAOYSA-N
MW658.36 g/mol
LogP7.68
Rot. Bonds8

About 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid

2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid (PubChem CID 70453710) has the molecular formula C30H28Cl4O8 and a molecular weight of 658.36 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid
PubChem CID70453710
Molecular FormulaC30H28Cl4O8
Molecular Weight658.36 g/mol
Exact Mass656.05
IUPAC Name2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid
SMILESCC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1.CC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1
InChIInChI=1S/2C15H14Cl2O4/c2*1-8-4-9(6-10(18)5-8)11-2-3-12(15(17)14(11)16)21-7-13(19)20/h2*2-3,6,8H,4-5,7H2,1H3,(H,19,20)
InChIKeyPAFFFCPGJIZEQV-UHFFFAOYSA-N
XLogP7.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.36
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid (CID 70453710) is 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid is CC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1.CC1CC(=O)C=C(c2ccc(OCC(=O)O)c(Cl)c2Cl)C1.
What is the InChIKey of 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid?
The InChIKey is PAFFFCPGJIZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14Cl2O4/c2*1-8-4-9(6-10(18)5-8)11-2-3-12(15(17)14(11)16)21-7-13(19)20/h2*2-3,6,8H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid?
2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid has a molecular weight of 658.36 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(5-methyl-3-oxocyclohexen-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 70453710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).