5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C19H19NO5 — CID 126786926

IUPAC5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C=Cc2ccc3c(c2)CCO3)cc1C(=O)O
InChIInChI=1S/C19H19NO5/c1-12-16(19(22)23)10-15(25-12)11-20(2)18(21)6-4-13-3-5-17-14(9-13)7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyALMREJTXJDWHNB-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.89
Rot. Bonds5

About 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 126786926) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID126786926
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)C=Cc2ccc3c(c2)CCO3)cc1C(=O)O
InChIInChI=1S/C19H19NO5/c1-12-16(19(22)23)10-15(25-12)11-20(2)18(21)6-4-13-3-5-17-14(9-13)7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyALMREJTXJDWHNB-UHFFFAOYSA-N
XLogP2.89
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
CID 126796017
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 111695649
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673385
5-[[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429253
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
5-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222009
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222033
methyl 5-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 34481666
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
methyl 2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899075

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 126786926) is 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)C=Cc2ccc3c(c2)CCO3)cc1C(=O)O.
What is the InChIKey of 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is ALMREJTXJDWHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-16(19(22)23)10-15(25-12)11-20(2)18(21)6-4-13-3-5-17-14(9-13)7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23).
What are the key properties of 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 126786926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).