4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

C27H26N2O5 — CID 150113283

IUPAC4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2COc2ccc(-c3ccn[nH]3)cc2C)C=C1
InChIInChI=1S/C27H26N2O5/c1-16-5-4-6-22(27(26(32)33)11-9-17(2)20(14-27)25(30)31)21(16)15-34-24-8-7-19(13-18(24)3)23-10-12-28-29-23/h4-13H,14-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDXSLAJRULQKPOL-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.96
Rot. Bonds7

About 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid

4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150113283) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150113283
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2COc2ccc(-c3ccn[nH]3)cc2C)C=C1
InChIInChI=1S/C27H26N2O5/c1-16-5-4-6-22(27(26(32)33)11-9-17(2)20(14-27)25(30)31)21(16)15-34-24-8-7-19(13-18(24)3)23-10-12-28-29-23/h4-13H,14-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyDXSLAJRULQKPOL-UHFFFAOYSA-N
XLogP4.96
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150113283) is 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2cccc(C)c2COc2ccc(-c3ccn[nH]3)cc2C)C=C1.
What is the InChIKey of 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DXSLAJRULQKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-5-4-6-22(27(26(32)33)11-9-17(2)20(14-27)25(30)31)21(16)15-34-24-8-7-19(13-18(24)3)23-10-12-28-29-23/h4-13H,14-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-methyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150113283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).