(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one

C22H23FO3S — CID 7945746

IUPAC(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H23FO3S/c1-14(2)8-9-26-19-6-4-15(11-20(19)25-3)10-16-13-27-21-7-5-17(23)12-18(21)22(16)24/h4-7,10-12,14H,8-9,13H2,1-3H3/b16-10+
InChIKeyVTAMZCAIKBNNNK-MHWRWJLKSA-N
MW386.49 g/mol
LogP5.63
Rot. Bonds6

About (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one

(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one (PubChem CID 7945746) has the molecular formula C22H23FO3S and a molecular weight of 386.49 g/mol. Its IUPAC name is (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
PubChem CID7945746
Molecular FormulaC22H23FO3S
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Name(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OCCC(C)C
InChIInChI=1S/C22H23FO3S/c1-14(2)8-9-26-19-6-4-15(11-20(19)25-3)10-16-13-27-21-7-5-17(23)12-18(21)22(16)24/h4-7,10-12,14H,8-9,13H2,1-3H3/b16-10+
InChIKeyVTAMZCAIKBNNNK-MHWRWJLKSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945748
6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
CID 84846377
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 8827893
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387
(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 6212299
6-fluoro-3-(furan-2-ylmethylidene)thiochromen-4-one
CID 141253898
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489
2-[4-[(E)-(7-fluoro-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 24650441
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(5E)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 7377500
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
CID 24650439

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one (CID 7945746) is (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one is COc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OCCC(C)C.
What is the InChIKey of (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one?
The InChIKey is VTAMZCAIKBNNNK-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H23FO3S/c1-14(2)8-9-26-19-6-4-15(11-20(19)25-3)10-16-13-27-21-7-5-17(23)12-18(21)22(16)24/h4-7,10-12,14H,8-9,13H2,1-3H3/b16-10+.
What are the key properties of (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one?
(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one has a molecular weight of 386.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one is sourced from PubChem (CID 7945746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).