ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate

C22H24O4 — CID 18947738

IUPACethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)o1
InChIInChI=1S/C22H24O4/c1-5-24-21(23)14-18-9-8-17(26-18)7-6-16-13-19-20(12-15(16)2)25-11-10-22(19,3)4/h8-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyVLYAETLHAPTEGL-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.15
Rot. Bonds3

About ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate

ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate (PubChem CID 18947738) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate
PubChem CID18947738
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Nameethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)o1
InChIInChI=1S/C22H24O4/c1-5-24-21(23)14-18-9-8-17(26-18)7-6-16-13-19-20(12-15(16)2)25-11-10-22(19,3)4/h8-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyVLYAETLHAPTEGL-UHFFFAOYSA-N
XLogP4.15
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate (CID 18947738) is ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate is CCOC(=O)Cc1ccc(C#Cc2cc3c(cc2C)OCCC3(C)C)o1.
What is the InChIKey of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate?
The InChIKey is VLYAETLHAPTEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-5-24-21(23)14-18-9-8-17(26-18)7-6-16-13-19-20(12-15(16)2)25-11-10-22(19,3)4/h8-9,12-13H,5,10-11,14H2,1-4H3.
What are the key properties of ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate?
ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate has a molecular weight of 352.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]furan-2-yl]acetate is sourced from PubChem (CID 18947738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).