(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid

C14H11NO6 — CID 1480717

IUPAC(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H11NO6/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyQFKWXNCOZCAJQU-VOTSOKGWSA-N
MW289.24 g/mol
LogP1.80
Rot. Bonds4

About (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 1480717) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID1480717
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H11NO6/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+
InChIKeyQFKWXNCOZCAJQU-VOTSOKGWSA-N
XLogP1.80
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid (CID 1480717) is (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid is COC(=O)c1oc2ccccc2c1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QFKWXNCOZCAJQU-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-14(19)13-12(15-10(16)6-7-11(17)18)8-4-2-3-5-9(8)21-13/h2-7H,1H3,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 289.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methoxycarbonyl-1-benzofuran-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1480717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).