6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride

C20H28ClNO4 — CID 53304679

IUPAC6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride
SMILESCC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN(C(C)C)C(C)C.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-12(2)21(13(3)4)7-8-24-18-11-19-16(10-17(18)15(6)22)14(5)9-20(23)25-19;/h9-13H,7-8H2,1-6H3;1H
InChIKeyZQUWIOFKZXSEJU-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.22
Rot. Bonds7

About 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride

6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride (PubChem CID 53304679) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride
PubChem CID53304679
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride
SMILESCC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN(C(C)C)C(C)C.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-12(2)21(13(3)4)7-8-24-18-11-19-16(10-17(18)15(6)22)14(5)9-20(23)25-19;/h9-13H,7-8H2,1-6H3;1H
InChIKeyZQUWIOFKZXSEJU-UHFFFAOYSA-N
XLogP4.22
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride (CID 53304679) is 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride is CC(=O)c1cc2c(C)cc(=O)oc2cc1OCCN(C(C)C)C(C)C.Cl.
What is the InChIKey of 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride?
The InChIKey is ZQUWIOFKZXSEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4.ClH/c1-12(2)21(13(3)4)7-8-24-18-11-19-16(10-17(18)15(6)22)14(5)9-20(23)25-19;/h9-13H,7-8H2,1-6H3;1H.
What are the key properties of 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride?
6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-[2-[di(propan-2-yl)amino]ethoxy]-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 53304679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).