(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid

C19H14O5 — CID 5378964

IUPAC(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1ccc(/C=C2\C(=O)Oc3ccc(/C=C/C(=O)O)cc32)cc1
InChIInChI=1S/C19H14O5/c1-23-14-6-2-12(3-7-14)11-16-15-10-13(5-9-18(20)21)4-8-17(15)24-19(16)22/h2-11H,1H3,(H,20,21)/b9-5+,16-11-
InChIKeyRYMFSBNAQLMVNR-QHTRCIJJSA-N
MW322.32 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 5378964) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID5378964
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1ccc(/C=C2\C(=O)Oc3ccc(/C=C/C(=O)O)cc32)cc1
InChIInChI=1S/C19H14O5/c1-23-14-6-2-12(3-7-14)11-16-15-10-13(5-9-18(20)21)4-8-17(15)24-19(16)22/h2-11H,1H3,(H,20,21)/b9-5+,16-11-
InChIKeyRYMFSBNAQLMVNR-QHTRCIJJSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(3E)-3-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-2-one
CID 102208245
[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate
CID 10593080
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
CID 3102747
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-3-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987086
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid (CID 5378964) is (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid is COc1ccc(/C=C2\C(=O)Oc3ccc(/C=C/C(=O)O)cc32)cc1.
What is the InChIKey of (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is RYMFSBNAQLMVNR-QHTRCIJJSA-N. The full InChI is InChI=1S/C19H14O5/c1-23-14-6-2-12(3-7-14)11-16-15-10-13(5-9-18(20)21)4-8-17(15)24-19(16)22/h2-11H,1H3,(H,20,21)/b9-5+,16-11-.
What are the key properties of (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 322.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 5378964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).