1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C28H29NO6 — CID 151558332

IUPAC1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCON=Cc1ccc(OCc2c(C3CC3)cccc2C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c(C)c1
InChIInChI=1S/C28H29NO6/c1-17-11-12-28(27(32)33,14-22(17)26(30)31)24-6-4-5-21(20-8-9-20)23(24)16-35-25-10-7-19(13-18(25)2)15-29-34-3/h4-7,10-13,15,20H,8-9,14,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQBYPNIHOCPHCNK-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.12
Rot. Bonds9

About 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151558332) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151558332
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCON=Cc1ccc(OCc2c(C3CC3)cccc2C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c(C)c1
InChIInChI=1S/C28H29NO6/c1-17-11-12-28(27(32)33,14-22(17)26(30)31)24-6-4-5-21(20-8-9-20)23(24)16-35-25-10-7-19(13-18(25)2)15-29-34-3/h4-7,10-13,15,20H,8-9,14,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQBYPNIHOCPHCNK-UHFFFAOYSA-N
XLogP5.12
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151558332) is 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CON=Cc1ccc(OCc2c(C3CC3)cccc2C2(C(=O)O)C=CC(C)=C(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QBYPNIHOCPHCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-17-11-12-28(27(32)33,14-22(17)26(30)31)24-6-4-5-21(20-8-9-20)23(24)16-35-25-10-7-19(13-18(25)2)15-29-34-3/h4-7,10-13,15,20H,8-9,14,16H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 475.54 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-(methoxyiminomethyl)-2-methylphenoxy]methyl]phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151558332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).