1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate

C23H27NO4 — CID 123854557

IUPAC1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
SMILESCCCCOC(=O)C(CCC(=O)OC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-3-4-17-28-23(26)20(15-16-21(25)27-2)24-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3
InChIKeyBGOWGQJWHCOWGM-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.19
Rot. Bonds10

About 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate

1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate (PubChem CID 123854557) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
PubChem CID123854557
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate
SMILESCCCCOC(=O)C(CCC(=O)OC)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-3-4-17-28-23(26)20(15-16-21(25)27-2)24-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3
InChIKeyBGOWGQJWHCOWGM-UHFFFAOYSA-N
XLogP4.19
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate 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

ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
CID 56956910
methyl 4-(butylamino)-5-oxo-5-phenylpentanoate
CID 82347398
2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate
CID 102262638
(111C)butyl benzoate
CID 11994383
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The IUPAC name of 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate (CID 123854557) is 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate is CCCCOC(=O)C(CCC(=O)OC)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
The InChIKey is BGOWGQJWHCOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-4-17-28-23(26)20(15-16-21(25)27-2)24-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate?
1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate has a molecular weight of 381.47 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-methyl 2-(benzhydrylideneamino)pentanedioate is sourced from PubChem (CID 123854557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).