ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

C17H21ClO5 — CID 58737323

IUPACethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(CCCCl)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C17H21ClO5/c1-4-23-16(20)17(6-5-7-18)10-11-8-13(21-2)14(22-3)9-12(11)15(17)19/h8-9H,4-7,10H2,1-3H3
InChIKeyNZZMLRHBRIJDCC-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.01
Rot. Bonds7

About ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate

ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 58737323) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
PubChem CID58737323
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Nameethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)C1(CCCCl)Cc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C17H21ClO5/c1-4-23-16(20)17(6-5-7-18)10-11-8-13(21-2)14(22-3)9-12(11)15(17)19/h8-9H,4-7,10H2,1-3H3
InChIKeyNZZMLRHBRIJDCC-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate (CID 58737323) is ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is CCOC(=O)C1(CCCCl)Cc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is NZZMLRHBRIJDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-4-23-16(20)17(6-5-7-18)10-11-8-13(21-2)14(22-3)9-12(11)15(17)19/h8-9H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate?
ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 340.80 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropyl)-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 58737323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).