ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

C18H25ClO4 — CID 10337343

IUPACethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCc1c(OCCCCl)ccc2c1OC(C(=O)OCC)CC2
InChIInChI=1S/C18H25ClO4/c1-3-6-14-15(22-12-5-11-19)9-7-13-8-10-16(23-17(13)14)18(20)21-4-2/h7,9,16H,3-6,8,10-12H2,1-2H3
InChIKeyHRGWGIDZLNRQGJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.90
Rot. Bonds8

About ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate

ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 10337343) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID10337343
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Nameethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCCc1c(OCCCCl)ccc2c1OC(C(=O)OCC)CC2
InChIInChI=1S/C18H25ClO4/c1-3-6-14-15(22-12-5-11-19)9-7-13-8-10-16(23-17(13)14)18(20)21-4-2/h7,9,16H,3-6,8,10-12H2,1-2H3
InChIKeyHRGWGIDZLNRQGJ-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate (CID 10337343) is ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is CCCc1c(OCCCCl)ccc2c1OC(C(=O)OCC)CC2.
What is the InChIKey of ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is HRGWGIDZLNRQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-3-6-14-15(22-12-5-11-19)9-7-13-8-10-16(23-17(13)14)18(20)21-4-2/h7,9,16H,3-6,8,10-12H2,1-2H3.
What are the key properties of ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 340.85 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 10337343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).