8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride

C28H30ClNO5 — CID 24835332

IUPAC8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride
SMILESCOc1cccc(OC)c1CCNCCOc1cccc2c(=O)c(C)c(-c3ccccc3)oc12.Cl
InChIInChI=1S/C28H29NO5.ClH/c1-19-26(30)22-11-7-14-25(28(22)34-27(19)20-9-5-4-6-10-20)33-18-17-29-16-15-21-23(31-2)12-8-13-24(21)32-3;/h4-14,29H,15-18H2,1-3H3;1H
InChIKeyYSUQPGYINJUTLA-UHFFFAOYSA-N
MW496.00 g/mol
LogP5.42
Rot. Bonds10

About 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride

8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride (PubChem CID 24835332) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride
PubChem CID24835332
Molecular FormulaC28H30ClNO5
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride
SMILESCOc1cccc(OC)c1CCNCCOc1cccc2c(=O)c(C)c(-c3ccccc3)oc12.Cl
InChIInChI=1S/C28H29NO5.ClH/c1-19-26(30)22-11-7-14-25(28(22)34-27(19)20-9-5-4-6-10-20)33-18-17-29-16-15-21-23(31-2)12-8-13-24(21)32-3;/h4-14,29H,15-18H2,1-3H3;1H
InChIKeyYSUQPGYINJUTLA-UHFFFAOYSA-N
XLogP5.42
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-methoxyphenoxy)ethylamino]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 19972581
N-[2-(2-methoxyphenoxy)ethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 43009458
3-methyl-N-[3-[2-(2-methylsulfanylphenoxy)ethylamino]propyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 19972643
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
3-methyl-8-(methylamino)-2-phenylchromen-4-one
CID 19972540
2-(2,6-dimethoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 116811010
8-(3-aminopentan-3-yl)-7-methoxy-3-methyl-2-phenylchromen-4-one;hydrochloride
CID 23622394
8-(chloromethyl)-3-methyl-2-phenylchromen-4-one
CID 19972408
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-methyl-2-phenylchromen-4-one;hydrate;hydrochloride
CID 67714452
8-[(E)-4-hydroxybut-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 19972682

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride?
The IUPAC name of 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride (CID 24835332) is 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride.
What is the SMILES notation for 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride?
The canonical SMILES for 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride is COc1cccc(OC)c1CCNCCOc1cccc2c(=O)c(C)c(-c3ccccc3)oc12.Cl.
What is the InChIKey of 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride?
The InChIKey is YSUQPGYINJUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5.ClH/c1-19-26(30)22-11-7-14-25(28(22)34-27(19)20-9-5-4-6-10-20)33-18-17-29-16-15-21-23(31-2)12-8-13-24(21)32-3;/h4-14,29H,15-18H2,1-3H3;1H.
What are the key properties of 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride?
8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride has a molecular weight of 496.00 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(2,6-dimethoxyphenyl)ethylamino]ethoxy]-3-methyl-2-phenylchromen-4-one;hydrochloride is sourced from PubChem (CID 24835332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).