hexyl 2-benzhydrylidenebutanoate

C23H28O2 — CID 174388125

IUPAChexyl 2-benzhydrylidenebutanoate
SMILESCCCCCCOC(=O)C(CC)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-3-5-6-13-18-25-23(24)21(4-2)22(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,3-6,13,18H2,1-2H3
InChIKeyLLZRGFKNEGCKCD-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.02
Rot. Bonds9

About hexyl 2-benzhydrylidenebutanoate

hexyl 2-benzhydrylidenebutanoate (PubChem CID 174388125) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is hexyl 2-benzhydrylidenebutanoate.

Molecular Properties

Compound Namehexyl 2-benzhydrylidenebutanoate
PubChem CID174388125
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Namehexyl 2-benzhydrylidenebutanoate
SMILESCCCCCCOC(=O)C(CC)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-3-5-6-13-18-25-23(24)21(4-2)22(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,3-6,13,18H2,1-2H3
InChIKeyLLZRGFKNEGCKCD-UHFFFAOYSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze hexyl 2-benzhydrylidenebutanoate 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

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
(111C)butyl benzoate
CID 11994383
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
sodium;dodecyl benzoate;benzoate
CID 146467201

Frequently Asked Questions

What is the IUPAC name of hexyl 2-benzhydrylidenebutanoate?
The IUPAC name of hexyl 2-benzhydrylidenebutanoate (CID 174388125) is hexyl 2-benzhydrylidenebutanoate.
What is the SMILES notation for hexyl 2-benzhydrylidenebutanoate?
The canonical SMILES for hexyl 2-benzhydrylidenebutanoate is CCCCCCOC(=O)C(CC)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of hexyl 2-benzhydrylidenebutanoate?
The InChIKey is LLZRGFKNEGCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-6-13-18-25-23(24)21(4-2)22(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,3-6,13,18H2,1-2H3.
What are the key properties of hexyl 2-benzhydrylidenebutanoate?
hexyl 2-benzhydrylidenebutanoate has a molecular weight of 336.48 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-benzhydrylidenebutanoate is sourced from PubChem (CID 174388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).