2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one

C19H20N2O4 — CID 118711566

IUPAC2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one
SMILESCOc1cccc(-c2cc(=O)c3cccc(NCCCO)c3o2)c1N
InChIInChI=1S/C19H20N2O4/c1-24-16-8-3-6-13(18(16)20)17-11-15(23)12-5-2-7-14(19(12)25-17)21-9-4-10-22/h2-3,5-8,11,21-22H,4,9-10,20H2,1H3
InChIKeyRBCWRGVNXKJXJK-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.85
Rot. Bonds6

About 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one

2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one (PubChem CID 118711566) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one.

Molecular Properties

Compound Name2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one
PubChem CID118711566
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one
SMILESCOc1cccc(-c2cc(=O)c3cccc(NCCCO)c3o2)c1N
InChIInChI=1S/C19H20N2O4/c1-24-16-8-3-6-13(18(16)20)17-11-15(23)12-5-2-7-14(19(12)25-17)21-9-4-10-22/h2-3,5-8,11,21-22H,4,9-10,20H2,1H3
InChIKeyRBCWRGVNXKJXJK-UHFFFAOYSA-N
XLogP2.85
TPSA97.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one?
The IUPAC name of 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one (CID 118711566) is 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one.
What is the SMILES notation for 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one?
The canonical SMILES for 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one is COc1cccc(-c2cc(=O)c3cccc(NCCCO)c3o2)c1N.
What is the InChIKey of 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one?
The InChIKey is RBCWRGVNXKJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-24-16-8-3-6-13(18(16)20)17-11-15(23)12-5-2-7-14(19(12)25-17)21-9-4-10-22/h2-3,5-8,11,21-22H,4,9-10,20H2,1H3.
What are the key properties of 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one?
2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one has a molecular weight of 340.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methoxyphenyl)-8-(3-hydroxypropylamino)chromen-4-one is sourced from PubChem (CID 118711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).