(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate

C19H22Cl2O3 — CID 56694906

IUPAC(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
SMILESCC1(C)C2CC(OC(=O)COc3ccccc3)C3(CC21)CC3(Cl)Cl
InChIInChI=1S/C19H22Cl2O3/c1-17(2)13-8-15(18(9-14(13)17)11-19(18,20)21)24-16(22)10-23-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyLUPQDABWDNMBGR-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.61
Rot. Bonds4

About (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate

(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate (PubChem CID 56694906) has the molecular formula C19H22Cl2O3 and a molecular weight of 369.29 g/mol. Its IUPAC name is (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate.

Molecular Properties

Compound Name(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
PubChem CID56694906
Molecular FormulaC19H22Cl2O3
Molecular Weight369.29 g/mol
Exact Mass368.09
IUPAC Name(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
SMILESCC1(C)C2CC(OC(=O)COc3ccccc3)C3(CC21)CC3(Cl)Cl
InChIInChI=1S/C19H22Cl2O3/c1-17(2)13-8-15(18(9-14(13)17)11-19(18,20)21)24-16(22)10-23-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3
InChIKeyLUPQDABWDNMBGR-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate 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

(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
chloromethane;2-phenoxyacetic acid
CID 157255542
[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2R)-2-fluoro-2-(4-phenoxyphenyl)propanoate
CID 11373296
methyl 2-phenoxyethaneperoxoate
CID 57363881
[(1S,2R,4R)-1-methyl-2-bicyclo[2.2.0]hexanyl] 2-naphthalen-2-yloxyacetate
CID 124713886
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
CID 4257841
propan-2-yl 2-phenoxyacetate
CID 11367560
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
2-phenoxyacetic acid;1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 144677334
9H-fluoren-9-yl 2-phenoxyacetate
CID 7980307
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 40529228
[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473

Frequently Asked Questions

What is the IUPAC name of (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate?
The IUPAC name of (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate (CID 56694906) is (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate.
What is the SMILES notation for (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate?
The canonical SMILES for (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate is CC1(C)C2CC(OC(=O)COc3ccccc3)C3(CC21)CC3(Cl)Cl.
What is the InChIKey of (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate?
The InChIKey is LUPQDABWDNMBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2O3/c1-17(2)13-8-15(18(9-14(13)17)11-19(18,20)21)24-16(22)10-23-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3.
What are the key properties of (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate?
(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate has a molecular weight of 369.29 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate is sourced from PubChem (CID 56694906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).