4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride

C15H20ClNO4 — CID 87594139

IUPAC4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
SMILESCOc1ccc2c(OCCCN(C)C)cc(=O)oc2c1.Cl
InChIInChI=1S/C15H19NO4.ClH/c1-16(2)7-4-8-19-13-10-15(17)20-14-9-11(18-3)5-6-12(13)14;/h5-6,9-10H,4,7-8H2,1-3H3;1H
InChIKeyXGBPGYFTBPTGGE-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.55
Rot. Bonds6

About 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride

4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride (PubChem CID 87594139) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
PubChem CID87594139
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
SMILESCOc1ccc2c(OCCCN(C)C)cc(=O)oc2c1.Cl
InChIInChI=1S/C15H19NO4.ClH/c1-16(2)7-4-8-19-13-10-15(17)20-14-9-11(18-3)5-6-12(13)14;/h5-6,9-10H,4,7-8H2,1-3H3;1H
InChIKeyXGBPGYFTBPTGGE-UHFFFAOYSA-N
XLogP2.55
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride (CID 87594139) is 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride is COc1ccc2c(OCCCN(C)C)cc(=O)oc2c1.Cl.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride?
The InChIKey is XGBPGYFTBPTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.ClH/c1-16(2)7-4-8-19-13-10-15(17)20-14-9-11(18-3)5-6-12(13)14;/h5-6,9-10H,4,7-8H2,1-3H3;1H.
What are the key properties of 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride?
4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride is sourced from PubChem (CID 87594139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).