(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one

C26H22O4S — CID 45028768

IUPAC(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one
SMILESCOc1ccc(C(=O)COc2ccc(/C=C3\CSc4ccc(C)cc4C3=O)cc2)cc1
InChIInChI=1S/C26H22O4S/c1-17-3-12-25-23(13-17)26(28)20(16-31-25)14-18-4-8-22(9-5-18)30-15-24(27)19-6-10-21(29-2)11-7-19/h3-14H,15-16H2,1-2H3/b20-14+
InChIKeyGQTHBYGNAYPSKC-XSFVSMFZSA-N
MW430.53 g/mol
LogP5.64
Rot. Bonds6

About (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one

(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one (PubChem CID 45028768) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one
PubChem CID45028768
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one
SMILESCOc1ccc(C(=O)COc2ccc(/C=C3\CSc4ccc(C)cc4C3=O)cc2)cc1
InChIInChI=1S/C26H22O4S/c1-17-3-12-25-23(13-17)26(28)20(16-31-25)14-18-4-8-22(9-5-18)30-15-24(27)19-6-10-21(29-2)11-7-19/h3-14H,15-16H2,1-2H3/b20-14+
InChIKeyGQTHBYGNAYPSKC-XSFVSMFZSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one?
The IUPAC name of (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one (CID 45028768) is (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one?
The canonical SMILES for (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one is COc1ccc(C(=O)COc2ccc(/C=C3\CSc4ccc(C)cc4C3=O)cc2)cc1.
What is the InChIKey of (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one?
The InChIKey is GQTHBYGNAYPSKC-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H22O4S/c1-17-3-12-25-23(13-17)26(28)20(16-31-25)14-18-4-8-22(9-5-18)30-15-24(27)19-6-10-21(29-2)11-7-19/h3-14H,15-16H2,1-2H3/b20-14+.
What are the key properties of (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one?
(3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one has a molecular weight of 430.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-6-methylthiochromen-4-one is sourced from PubChem (CID 45028768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).