ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate

C20H19ClO4 — CID 142718697

IUPACethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H19ClO4/c1-2-23-20(22)18-16(12-6-4-3-5-7-12)17(18)13-10-14(21)19-15(11-13)24-8-9-25-19/h3-7,10-11,16-18H,2,8-9H2,1H3
InChIKeyHKKKIZXPTFEGKM-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.17
Rot. Bonds4

About ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate

ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 142718697) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate
PubChem CID142718697
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H19ClO4/c1-2-23-20(22)18-16(12-6-4-3-5-7-12)17(18)13-10-14(21)19-15(11-13)24-8-9-25-19/h3-7,10-11,16-18H,2,8-9H2,1H3
InChIKeyHKKKIZXPTFEGKM-UHFFFAOYSA-N
XLogP4.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate (CID 142718697) is ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1C(c2ccccc2)C1c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is HKKKIZXPTFEGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-2-23-20(22)18-16(12-6-4-3-5-7-12)17(18)13-10-14(21)19-15(11-13)24-8-9-25-19/h3-7,10-11,16-18H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate?
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 358.82 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 142718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).