(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid

C13H13NO4 — CID 115177230

IUPAC(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H13NO4/c15-12(3-4-13(16)17)14-8-9-1-2-11-10(7-9)5-6-18-11/h1-4,7H,5-6,8H2,(H,14,15)(H,16,17)/b4-3+
InChIKeyGPKJRNADUZGNEN-ONEGZZNKSA-N
MW247.25 g/mol
LogP0.88
Rot. Bonds4

About (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid

(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 115177230) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
PubChem CID115177230
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H13NO4/c15-12(3-4-13(16)17)14-8-9-1-2-11-10(7-9)5-6-18-11/h1-4,7H,5-6,8H2,(H,14,15)(H,16,17)/b4-3+
InChIKeyGPKJRNADUZGNEN-ONEGZZNKSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
5-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)furan-2-carboxamide
CID 110795017
4-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787047
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid (CID 115177230) is (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1ccc2c(c1)CCO2.
What is the InChIKey of (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is GPKJRNADUZGNEN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12(3-4-13(16)17)14-8-9-1-2-11-10(7-9)5-6-18-11/h1-4,7H,5-6,8H2,(H,14,15)(H,16,17)/b4-3+.
What are the key properties of (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid?
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).