7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride

C17H20ClNO6 — CID 166066878

IUPAC7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride
SMILESCl.O=C(CCN1CCOCC1)c1cc2c(CO)cc(O)cc2oc1=O
InChIInChI=1S/C17H19NO6.ClH/c19-10-11-7-12(20)8-16-13(11)9-14(17(22)24-16)15(21)1-2-18-3-5-23-6-4-18;/h7-9,19-20H,1-6,10H2;1H
InChIKeyBNGJBSXSAHGFPN-UHFFFAOYSA-N
MW369.80 g/mol
LogP1.32
Rot. Bonds5

About 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride

7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride (PubChem CID 166066878) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride
PubChem CID166066878
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Name7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride
SMILESCl.O=C(CCN1CCOCC1)c1cc2c(CO)cc(O)cc2oc1=O
InChIInChI=1S/C17H19NO6.ClH/c19-10-11-7-12(20)8-16-13(11)9-14(17(22)24-16)15(21)1-2-18-3-5-23-6-4-18;/h7-9,19-20H,1-6,10H2;1H
InChIKeyBNGJBSXSAHGFPN-UHFFFAOYSA-N
XLogP1.32
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride?
The IUPAC name of 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride (CID 166066878) is 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride.
What is the SMILES notation for 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride?
The canonical SMILES for 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride is Cl.O=C(CCN1CCOCC1)c1cc2c(CO)cc(O)cc2oc1=O.
What is the InChIKey of 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride?
The InChIKey is BNGJBSXSAHGFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6.ClH/c19-10-11-7-12(20)8-16-13(11)9-14(17(22)24-16)15(21)1-2-18-3-5-23-6-4-18;/h7-9,19-20H,1-6,10H2;1H.
What are the key properties of 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride?
7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride has a molecular weight of 369.80 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride is sourced from PubChem (CID 166066878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).