2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

C17H19NO7 — CID 19432943

IUPAC2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2
InChIInChI=1S/C15H17NO3.C2H2O4/c17-12-5-3-11-4-6-14(19-15(11)8-12)10-16-9-13-2-1-7-18-13;3-1(4)2(5)6/h1-3,5,7-8,14,16-17H,4,6,9-10H2;(H,3,4)(H,5,6)
InChIKeyWECASJQEYDYKQI-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.62
Rot. Bonds4

About 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (PubChem CID 19432943) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.

Molecular Properties

Compound Name2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
PubChem CID19432943
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2
InChIInChI=1S/C15H17NO3.C2H2O4/c17-12-5-3-11-4-6-14(19-15(11)8-12)10-16-9-13-2-1-7-18-13;3-1(4)2(5)6/h1-3,5,7-8,14,16-17H,4,6,9-10H2;(H,3,4)(H,5,6)
InChIKeyWECASJQEYDYKQI-UHFFFAOYSA-N
XLogP1.62
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The IUPAC name of 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (CID 19432943) is 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.
What is the SMILES notation for 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The canonical SMILES for 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2.
What is the InChIKey of 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The InChIKey is WECASJQEYDYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C2H2O4/c17-12-5-3-11-4-6-14(19-15(11)8-12)10-16-9-13-2-1-7-18-13;3-1(4)2(5)6/h1-3,5,7-8,14,16-17H,4,6,9-10H2;(H,3,4)(H,5,6).
What are the key properties of 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid has a molecular weight of 349.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(furan-2-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is sourced from PubChem (CID 19432943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).