2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C23H26ClFO4 — CID 150811366

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)C1=CC(C)(C(=O)O)C(C=Cc2ccc(Cl)c(F)c2)C(C(=O)O)=C1C(C)C
InChIInChI=1S/C23H26ClFO4/c1-12(2)15-11-23(5,22(28)29)16(20(21(26)27)19(15)13(3)4)8-6-14-7-9-17(24)18(25)10-14/h6-13,16H,1-5H3,(H,26,27)(H,28,29)
InChIKeyKHYRKJYHZFZIMC-UHFFFAOYSA-N
MW420.91 g/mol
LogP5.83
Rot. Bonds6

About 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150811366) has the molecular formula C23H26ClFO4 and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150811366
Molecular FormulaC23H26ClFO4
Molecular Weight420.91 g/mol
Exact Mass420.15
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)C1=CC(C)(C(=O)O)C(C=Cc2ccc(Cl)c(F)c2)C(C(=O)O)=C1C(C)C
InChIInChI=1S/C23H26ClFO4/c1-12(2)15-11-23(5,22(28)29)16(20(21(26)27)19(15)13(3)4)8-6-14-7-9-17(24)18(25)10-14/h6-13,16H,1-5H3,(H,26,27)(H,28,29)
InChIKeyKHYRKJYHZFZIMC-UHFFFAOYSA-N
XLogP5.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150811366) is 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)C1=CC(C)(C(=O)O)C(C=Cc2ccc(Cl)c(F)c2)C(C(=O)O)=C1C(C)C.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KHYRKJYHZFZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFO4/c1-12(2)15-11-23(5,22(28)29)16(20(21(26)27)19(15)13(3)4)8-6-14-7-9-17(24)18(25)10-14/h6-13,16H,1-5H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 420.91 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethenyl]-1-methyl-4,5-di(propan-2-yl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150811366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).