(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

C18H14O5 — CID 155567643

IUPAC(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)4-9-17(19)23-15-8-5-13-11-22-18(20)16(13)10-15/h2-10H,11H2,1H3/b9-4+
InChIKeyGZMWOOYOADBFMF-RUDMXATFSA-N
MW310.31 g/mol
LogP2.98
Rot. Bonds4

About (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 155567643) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID155567643
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc1
InChIInChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)4-9-17(19)23-15-8-5-13-11-22-18(20)16(13)10-15/h2-10H,11H2,1H3/b9-4+
InChIKeyGZMWOOYOADBFMF-RUDMXATFSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 155567643) is (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc1.
What is the InChIKey of (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GZMWOOYOADBFMF-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14O5/c1-21-14-6-2-12(3-7-14)4-9-17(19)23-15-8-5-13-11-22-18(20)16(13)10-15/h2-10H,11H2,1H3/b9-4+.
What are the key properties of (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 310.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-5-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 155567643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).