(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride

C22H24ClNO4 — CID 91972037

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.Cl
InChIInChI=1S/C22H23NO4.ClH/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;/h5-13H,23H2,1-4H3;1H/b8-5+;
InChIKeyAKWNTDJDLLWSCG-HAAWTFQLSA-N
MW401.89 g/mol
LogP4.79
Rot. Bonds5

About (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride

(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride (PubChem CID 91972037) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride
PubChem CID91972037
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.Cl
InChIInChI=1S/C22H23NO4.ClH/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;/h5-13H,23H2,1-4H3;1H/b8-5+;
InChIKeyAKWNTDJDLLWSCG-HAAWTFQLSA-N
XLogP4.79
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride (CID 91972037) is (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.Cl.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is AKWNTDJDLLWSCG-HAAWTFQLSA-N. The full InChI is InChI=1S/C22H23NO4.ClH/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;/h5-13H,23H2,1-4H3;1H/b8-5+;.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride?
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 91972037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).