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

C22H25NO8S — CID 118715138

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.O=S(=O)(O)O
InChIInChI=1S/C22H23NO4.H2O4S/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;1-5(2,3)4/h5-13H,23H2,1-4H3;(H2,1,2,3,4)/b8-5+;
InChIKeyXCRWDFWBWZWJPH-HAAWTFQLSA-N
MW463.51 g/mol
LogP3.71
Rot. Bonds5

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

(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid (PubChem CID 118715138) has the molecular formula C22H25NO8S and a molecular weight of 463.51 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;sulfuric acid.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid
PubChem CID118715138
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.O=S(=O)(O)O
InChIInChI=1S/C22H23NO4.H2O4S/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;1-5(2,3)4/h5-13H,23H2,1-4H3;(H2,1,2,3,4)/b8-5+;
InChIKeyXCRWDFWBWZWJPH-HAAWTFQLSA-N
XLogP3.71
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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;sulfuric acid?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid (CID 118715138) is (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid.
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;sulfuric acid?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.O=S(=O)(O)O.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid?
The InChIKey is XCRWDFWBWZWJPH-HAAWTFQLSA-N. The full InChI is InChI=1S/C22H23NO4.H2O4S/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;1-5(2,3)4/h5-13H,23H2,1-4H3;(H2,1,2,3,4)/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;sulfuric acid?
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;sulfuric acid has a molecular weight of 463.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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;sulfuric acid is sourced from PubChem (CID 118715138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).