[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate

C24H25N3O3 — CID 18833305

IUPAC[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C1\CC(C)(C)Cc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-16-22-19(26-30-23(28)18-12-8-9-13-21(18)29-4)14-24(2,3)15-20(22)27(25-16)17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3/b26-19+
InChIKeyCMSBSLAJYQXQSF-LGUFXXKBSA-N
MW403.48 g/mol
LogP4.72
Rot. Bonds4

About [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate (PubChem CID 18833305) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate
PubChem CID18833305
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C1\CC(C)(C)Cc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-16-22-19(26-30-23(28)18-12-8-9-13-21(18)29-4)14-24(2,3)15-20(22)27(25-16)17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3/b26-19+
InChIKeyCMSBSLAJYQXQSF-LGUFXXKBSA-N
XLogP4.72
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate
CID 18833306
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] N-phenylcarbamate
CID 18833316
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate
CID 18833296
2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
CID 18833557
4-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
CID 18833554
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
[(E)-[2,6,6-trimethyl-1-(4-methylphenyl)-5,7-dihydroindol-4-ylidene]amino] 2-chlorobenzoate
CID 18833366
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
ethyl 2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzoate
CID 118711128
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67146472
[(E)-[1-(3,4-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] naphthalene-1-carboxylate
CID 18833418

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate?
The IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate (CID 18833305) is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate.
What is the SMILES notation for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate?
The canonical SMILES for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate is COc1ccccc1C(=O)O/N=C1\CC(C)(C)Cc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate?
The InChIKey is CMSBSLAJYQXQSF-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-22-19(26-30-23(28)18-12-8-9-13-21(18)29-4)14-24(2,3)15-20(22)27(25-16)17-10-6-5-7-11-17/h5-13H,14-15H2,1-4H3/b26-19+.
What are the key properties of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate?
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate has a molecular weight of 403.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2-methoxybenzoate is sourced from PubChem (CID 18833305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).