4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride

C23H24ClNO6 — CID 158605000

IUPAC4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
SMILESCN(C)CCCOc1cc(=O)oc2ccccc12.Cl.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C14H17NO3.C9H6O3.ClH/c1-15(2)8-5-9-17-13-10-14(16)18-12-7-4-3-6-11(12)13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;/h3-4,6-7,10H,5,8-9H2,1-2H3;1-5,10H;1H
InChIKeyDNPAXZKABHMRTH-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.04
Rot. Bonds5

About 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride

4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride (PubChem CID 158605000) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
PubChem CID158605000
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride
SMILESCN(C)CCCOc1cc(=O)oc2ccccc12.Cl.O=c1cc(O)c2ccccc2o1
InChIInChI=1S/C14H17NO3.C9H6O3.ClH/c1-15(2)8-5-9-17-13-10-14(16)18-12-7-4-3-6-11(12)13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;/h3-4,6-7,10H,5,8-9H2,1-2H3;1-5,10H;1H
InChIKeyDNPAXZKABHMRTH-UHFFFAOYSA-N
XLogP4.04
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
CID 87594139
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
4-ethoxychromen-2-one
CID 688703
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
4-[(E)-but-2-enoxy]chromen-2-one
CID 14904180
4-[2-(2-methoxyethoxy)ethoxy]chromen-2-one;2-methylpropanal
CID 164525573
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
4-[2-(4-acetylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171713983

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride?
The IUPAC name of 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride (CID 158605000) is 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride is CN(C)CCCOc1cc(=O)oc2ccccc12.Cl.O=c1cc(O)c2ccccc2o1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride?
The InChIKey is DNPAXZKABHMRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C9H6O3.ClH/c1-15(2)8-5-9-17-13-10-14(16)18-12-7-4-3-6-11(12)13;10-7-5-9(11)12-8-4-2-1-3-6(7)8;/h3-4,6-7,10H,5,8-9H2,1-2H3;1-5,10H;1H.
What are the key properties of 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride?
4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride has a molecular weight of 445.90 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]chromen-2-one;4-hydroxychromen-2-one;hydrochloride is sourced from PubChem (CID 158605000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).