methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

C24H29NO4 — CID 121474359

IUPACmethyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC/C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-
InChIKeyCVEQNBQUDVAPCP-DAFNUICNSA-N
MW395.50 g/mol
LogP5.08
Rot. Bonds5

About methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (PubChem CID 121474359) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
PubChem CID121474359
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC/C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-
InChIKeyCVEQNBQUDVAPCP-DAFNUICNSA-N
XLogP5.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9563579
CID 9563579
CID 23442837
CID 23442837
CID 127024108
CID 127024108
CID 46855324
CID 46855324
CID 137640646
CID 137640646
CID 5412285
CID 5412285
CID 14795724
CID 14795724
CID 127024109
CID 127024109
CID 127024143
CID 127024143
CID 2802484
CID 2802484
CID 46855161
CID 46855161
CID 127031597
CID 127031597

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (CID 121474359) is methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is COC(=O)c1ccc(OC/C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
The InChIKey is CVEQNBQUDVAPCP-DAFNUICNSA-N. The full InChI is InChI=1S/C24H29NO4/c1-23(2)12-13-24(3,4)20-14-17(8-11-19(20)23)21(25-27)15-29-18-9-6-16(7-10-18)22(26)28-5/h6-11,14,27H,12-13,15H2,1-5H3/b25-21-.
What are the key properties of methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?
methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate has a molecular weight of 395.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is sourced from PubChem (CID 121474359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).