1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C30H29ClN2O5 — CID 150666986

About 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150666986) has the molecular formula C30H29ClN2O5 and a molecular weight of 533.02 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• PubChem CID: 150666986
• Molecular Formula: C30H29ClN2O5
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.18
• IUPAC Name: 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• SMILES: C=Cc1cccc(C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C
• InChI: InChI=1S/C30H29ClN2O5/c1-6-20-8-7-9-24(30(29(36)37)13-12-17(2)22(15-30)28(34)35)23(20)16-38-25-11-10-21(14-18(25)3)26-19(4)27(31)33(5)32-26/h6-14H,1,15-16H2,2-5H3,(H,34,35)(H,36,37)
• InChIKey: JFBQXTZXYNIOKZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150666986) is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=Cc1cccc(C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C.

What is the InChIKey of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The InChIKey is JFBQXTZXYNIOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O5/c1-6-20-8-7-9-24(30(29(36)37)13-12-17(2)22(15-30)28(34)35)23(20)16-38-25-11-10-21(14-18(25)3)26-19(4)27(31)33(5)32-26/h6-14H,1,15-16H2,2-5H3,(H,34,35)(H,36,37).

What are the key properties of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 533.02 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethenylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150666986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).