[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate

C19H22O4 — CID 162883127

IUPAC[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate
SMILESC=C(C)c1oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2c1OC
InChIInChI=1S/C19H22O4/c1-7-12(4)19(20)22-13(5)14-8-9-16-15(10-14)18(21-6)17(23-16)11(2)3/h7-10,13H,2H2,1,3-6H3/t13-/m0/s1
InChIKeyNPRROMMABFEKQA-ZDUSSCGKSA-N
MW314.38 g/mol
LogP5.04
Rot. Bonds5

About [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate

[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate (PubChem CID 162883127) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate
PubChem CID162883127
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate
SMILESC=C(C)c1oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2c1OC
InChIInChI=1S/C19H22O4/c1-7-12(4)19(20)22-13(5)14-8-9-16-15(10-14)18(21-6)17(23-16)11(2)3/h7-10,13H,2H2,1,3-6H3/t13-/m0/s1
InChIKeyNPRROMMABFEKQA-ZDUSSCGKSA-N
XLogP5.04
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate?
The IUPAC name of [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate (CID 162883127) is [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate?
The canonical SMILES for [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate is C=C(C)c1oc2ccc([C@H](C)OC(=O)C(C)=CC)cc2c1OC.
What is the InChIKey of [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate?
The InChIKey is NPRROMMABFEKQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22O4/c1-7-12(4)19(20)22-13(5)14-8-9-16-15(10-14)18(21-6)17(23-16)11(2)3/h7-10,13H,2H2,1,3-6H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate?
[(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162883127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).