(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one

C20H21NO4 — CID 40636789

IUPAC(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one
SMILESCCCO[C@H]1Oc2ccc(C)cc2C(=O)/C1=C/Nc1cccc(O)c1
InChIInChI=1S/C20H21NO4/c1-3-9-24-20-17(12-21-14-5-4-6-15(22)11-14)19(23)16-10-13(2)7-8-18(16)25-20/h4-8,10-12,20-22H,3,9H2,1-2H3/b17-12-/t20-/m0/s1
InChIKeyUSPFGMPDEZIEHA-PGNDWZGLSA-N
MW339.39 g/mol
LogP4.02
Rot. Bonds5

About (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one

(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one (PubChem CID 40636789) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one.

Molecular Properties

Compound Name(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one
PubChem CID40636789
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one
SMILESCCCO[C@H]1Oc2ccc(C)cc2C(=O)/C1=C/Nc1cccc(O)c1
InChIInChI=1S/C20H21NO4/c1-3-9-24-20-17(12-21-14-5-4-6-15(22)11-14)19(23)16-10-13(2)7-8-18(16)25-20/h4-8,10-12,20-22H,3,9H2,1-2H3/b17-12-/t20-/m0/s1
InChIKeyUSPFGMPDEZIEHA-PGNDWZGLSA-N
XLogP4.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.02
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 (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one?
The IUPAC name of (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one (CID 40636789) is (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one.
What is the SMILES notation for (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one?
The canonical SMILES for (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one is CCCO[C@H]1Oc2ccc(C)cc2C(=O)/C1=C/Nc1cccc(O)c1.
What is the InChIKey of (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one?
The InChIKey is USPFGMPDEZIEHA-PGNDWZGLSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-9-24-20-17(12-21-14-5-4-6-15(22)11-14)19(23)16-10-13(2)7-8-18(16)25-20/h4-8,10-12,20-22H,3,9H2,1-2H3/b17-12-/t20-/m0/s1.
What are the key properties of (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one?
(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one has a molecular weight of 339.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one is sourced from PubChem (CID 40636789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).