(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one

C24H26O6S — CID 71718882

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1CS(C)(=O)=O
InChIInChI=1S/C24H26O6S/c1-24(2)13-12-19-22(29-4)11-8-18(23(19)30-24)20(25)9-6-16-7-10-21(28-3)17(14-16)15-31(5,26)27/h6-14H,15H2,1-5H3/b9-6+
InChIKeyDWDHALNFOJFSEZ-RMKNXTFCSA-N
MW442.53 g/mol
LogP4.33
Rot. Bonds7

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one (PubChem CID 71718882) has the molecular formula C24H26O6S and a molecular weight of 442.53 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one
PubChem CID71718882
Molecular FormulaC24H26O6S
Molecular Weight442.53 g/mol
Exact Mass442.15
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1CS(C)(=O)=O
InChIInChI=1S/C24H26O6S/c1-24(2)13-12-19-22(29-4)11-8-18(23(19)30-24)20(25)9-6-16-7-10-21(28-3)17(14-16)15-31(5,26)27/h6-14H,15H2,1-5H3/b9-6+
InChIKeyDWDHALNFOJFSEZ-RMKNXTFCSA-N
XLogP4.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one (CID 71718882) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1CS(C)(=O)=O.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is DWDHALNFOJFSEZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H26O6S/c1-24(2)13-12-19-22(29-4)11-8-18(23(19)30-24)20(25)9-6-16-7-10-21(28-3)17(14-16)15-31(5,26)27/h6-14H,15H2,1-5H3/b9-6+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 442.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(methylsulfonylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71718882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).