(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate

C25H18N2O4 — CID 16582227

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
SMILESN#Cc1c(COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cn2ccccc12
InChIInChI=1S/C25H18N2O4/c26-14-22-20(15-27-13-5-4-8-23(22)27)16-31-24(28)17-30-21-11-9-19(10-12-21)25(29)18-6-2-1-3-7-18/h1-13,15H,16-17H2
InChIKeySSTIMQKBDZEODW-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.16
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate

(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate (PubChem CID 16582227) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
PubChem CID16582227
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
SMILESN#Cc1c(COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cn2ccccc12
InChIInChI=1S/C25H18N2O4/c26-14-22-20(15-27-13-5-4-8-23(22)27)16-31-24(28)17-30-21-11-9-19(10-12-21)25(29)18-6-2-1-3-7-18/h1-13,15H,16-17H2
InChIKeySSTIMQKBDZEODW-UHFFFAOYSA-N
XLogP4.16
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate 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

(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
CID 16619726
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
2-[(4-methylsulfonylphenoxy)methyl]indolizine-1-carbonitrile
CID 47019608
cyanomethyl 2-(4-benzoylphenoxy)acetate
CID 2596653
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
2-[(1-cyanoindolizin-2-yl)methoxy]-4-methoxybenzamide
CID 47019616
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 16582195

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate (CID 16582227) is (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate is N#Cc1c(COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate?
The InChIKey is SSTIMQKBDZEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c26-14-22-20(15-27-13-5-4-8-23(22)27)16-31-24(28)17-30-21-11-9-19(10-12-21)25(29)18-6-2-1-3-7-18/h1-13,15H,16-17H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate?
(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate has a molecular weight of 410.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate is sourced from PubChem (CID 16582227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).