cyano 2-benzhydrylidene-8-methylnonanoate

C24H27NO2 — CID 69490064

IUPACcyano 2-benzhydrylidene-8-methylnonanoate
SMILESCC(C)CCCCCC(C(=O)OC#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-19(2)12-6-3-11-17-22(24(26)27-18-25)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,19H,3,6,11-12,17H2,1-2H3
InChIKeyLWBGUELACJMIHC-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.12
Rot. Bonds9

About cyano 2-benzhydrylidene-8-methylnonanoate

cyano 2-benzhydrylidene-8-methylnonanoate (PubChem CID 69490064) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is cyano 2-benzhydrylidene-8-methylnonanoate.

Molecular Properties

Compound Namecyano 2-benzhydrylidene-8-methylnonanoate
PubChem CID69490064
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namecyano 2-benzhydrylidene-8-methylnonanoate
SMILESCC(C)CCCCCC(C(=O)OC#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-19(2)12-6-3-11-17-22(24(26)27-18-25)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,19H,3,6,11-12,17H2,1-2H3
InChIKeyLWBGUELACJMIHC-UHFFFAOYSA-N
XLogP6.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyano 2-benzhydrylidene-8-methylnonanoate 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

18-methyl-1-phenylnonadecan-1-one
CID 141198244
cyano 2-benzylidene-5-methylhexanoate
CID 57081688
6-methyl-1-phenylheptan-1-one
CID 64505975
benzoic acid;16-methylheptadecanoic acid
CID 70376477
14-methylpentadecyl benzoate
CID 141181298
nitroso 2-benzhydrylidenedecanoate
CID 174433360
cyano 4-ethyl-2,3-diphenylnon-2-enoate
CID 68835141
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene
CID 173456642
2-benzhydrylidenedecanoic acid
CID 174668181
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380

Frequently Asked Questions

What is the IUPAC name of cyano 2-benzhydrylidene-8-methylnonanoate?
The IUPAC name of cyano 2-benzhydrylidene-8-methylnonanoate (CID 69490064) is cyano 2-benzhydrylidene-8-methylnonanoate.
What is the SMILES notation for cyano 2-benzhydrylidene-8-methylnonanoate?
The canonical SMILES for cyano 2-benzhydrylidene-8-methylnonanoate is CC(C)CCCCCC(C(=O)OC#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of cyano 2-benzhydrylidene-8-methylnonanoate?
The InChIKey is LWBGUELACJMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-19(2)12-6-3-11-17-22(24(26)27-18-25)23(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-10,13-16,19H,3,6,11-12,17H2,1-2H3.
What are the key properties of cyano 2-benzhydrylidene-8-methylnonanoate?
cyano 2-benzhydrylidene-8-methylnonanoate has a molecular weight of 361.49 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-benzhydrylidene-8-methylnonanoate is sourced from PubChem (CID 69490064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).