ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate

C21H22O5 — CID 132602980

IUPACethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C1OCCc2ccccc21
InChIInChI=1S/C21H22O5/c1-3-25-21(23)18(19(22)15-8-10-16(24-2)11-9-15)20-17-7-5-4-6-14(17)12-13-26-20/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyBJHOKHGYCJKUHS-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate

ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 132602980) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID132602980
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Nameethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C1OCCc2ccccc21
InChIInChI=1S/C21H22O5/c1-3-25-21(23)18(19(22)15-8-10-16(24-2)11-9-15)20-17-7-5-4-6-14(17)12-13-26-20/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyBJHOKHGYCJKUHS-UHFFFAOYSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate (CID 132602980) is ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(OC)cc1)C1OCCc2ccccc21.
What is the InChIKey of ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is BJHOKHGYCJKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-25-21(23)18(19(22)15-8-10-16(24-2)11-9-15)20-17-7-5-4-6-14(17)12-13-26-20/h4-11,18,20H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate?
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 354.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 132602980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).