ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

C14H13ClO4 — CID 3763417

IUPACethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3
InChIInChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3
InChIKeyIMULTPHAOHJAOE-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.05
Rot. Bonds2

About ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate

ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (PubChem CID 3763417) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
PubChem CID3763417
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3
InChIInChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3
InChIKeyIMULTPHAOHJAOE-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-6-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 6958732
ethyl 7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxylate
CID 46197385
ethyl (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099442
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 648797
diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
CID 45276962
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
ethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 142163430
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate (CID 3763417) is ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is CCOC(=O)C1=C(C)c2cc3c(cc2C1Cl)OCO3.
What is the InChIKey of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
The InChIKey is IMULTPHAOHJAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-3-17-14(16)12-7(2)8-4-10-11(19-6-18-10)5-9(8)13(12)15/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate?
ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-methyl-5H-cyclopenta[f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 3763417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).