4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one

C19H19NO4 — CID 118734251

IUPAC4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one
SMILESCc1ccc(NCC(O)COc2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H19NO4/c1-13-6-8-14(9-7-13)20-11-15(21)12-23-18-10-19(22)24-17-5-3-2-4-16(17)18/h2-10,15,20-21H,11-12H2,1H3
InChIKeyNVTIBCLSDHAJIW-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.95
Rot. Bonds6

About 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one

4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one (PubChem CID 118734251) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one
PubChem CID118734251
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one
SMILESCc1ccc(NCC(O)COc2cc(=O)oc3ccccc23)cc1
InChIInChI=1S/C19H19NO4/c1-13-6-8-14(9-7-13)20-11-15(21)12-23-18-10-19(22)24-17-5-3-2-4-16(17)18/h2-10,15,20-21H,11-12H2,1H3
InChIKeyNVTIBCLSDHAJIW-UHFFFAOYSA-N
XLogP2.95
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one?
The IUPAC name of 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one (CID 118734251) is 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one?
The canonical SMILES for 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one is Cc1ccc(NCC(O)COc2cc(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one?
The InChIKey is NVTIBCLSDHAJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-6-8-14(9-7-13)20-11-15(21)12-23-18-10-19(22)24-17-5-3-2-4-16(17)18/h2-10,15,20-21H,11-12H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one?
4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one has a molecular weight of 325.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methylanilino)propoxy]chromen-2-one is sourced from PubChem (CID 118734251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).