5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid

C19H20N2O5 — CID 46933446

IUPAC5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCN(C(=O)/C=C/c1ccco1)c1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-20(18(22)7-5-15-3-2-10-26-15)14-4-6-17(16(13-14)19(23)24)21-8-11-25-12-9-21/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyHDKLUQSTTWWSNW-FNORWQNLSA-N
MW356.38 g/mol
LogP2.49
Rot. Bonds5

About 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid

5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 46933446) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID46933446
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid
SMILESCN(C(=O)/C=C/c1ccco1)c1ccc(N2CCOCC2)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O5/c1-20(18(22)7-5-15-3-2-10-26-15)14-4-6-17(16(13-14)19(23)24)21-8-11-25-12-9-21/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24)/b7-5+
InChIKeyHDKLUQSTTWWSNW-FNORWQNLSA-N
XLogP2.49
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid (CID 46933446) is 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid is CN(C(=O)/C=C/c1ccco1)c1ccc(N2CCOCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is HDKLUQSTTWWSNW-FNORWQNLSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-20(18(22)7-5-15-3-2-10-26-15)14-4-6-17(16(13-14)19(23)24)21-8-11-25-12-9-21/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,24)/b7-5+.
What are the key properties of 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid?
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]-methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 46933446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).