(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one

C18H13F3O3S — CID 7945748

IUPAC(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OC(F)F
InChIInChI=1S/C18H13F3O3S/c1-23-15-7-10(2-4-14(15)24-18(20)21)6-11-9-25-16-5-3-12(19)8-13(16)17(11)22/h2-8,18H,9H2,1H3/b11-6+
InChIKeyZOTOHADPYPAVPN-IZZDOVSWSA-N
MW366.36 g/mol
LogP4.81
Rot. Bonds4

About (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one

(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one (PubChem CID 7945748) has the molecular formula C18H13F3O3S and a molecular weight of 366.36 g/mol. Its IUPAC name is (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
PubChem CID7945748
Molecular FormulaC18H13F3O3S
Molecular Weight366.36 g/mol
Exact Mass366.05
IUPAC Name(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OC(F)F
InChIInChI=1S/C18H13F3O3S/c1-23-15-7-10(2-4-14(15)24-18(20)21)6-11-9-25-16-5-3-12(19)8-13(16)17(11)22/h2-8,18H,9H2,1H3/b11-6+
InChIKeyZOTOHADPYPAVPN-IZZDOVSWSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.81
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)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
CID 7945746
(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
6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
CID 84846377
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387
6-fluoro-3-(furan-2-ylmethylidene)thiochromen-4-one
CID 141253898
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
CID 75855062
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
CID 9042227
(2Z)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 17476607

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The IUPAC name of (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one (CID 7945748) is (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The canonical SMILES for (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one is COc1cc(/C=C2\CSc3ccc(F)cc3C2=O)ccc1OC(F)F.
What is the InChIKey of (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The InChIKey is ZOTOHADPYPAVPN-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H13F3O3S/c1-23-15-7-10(2-4-14(15)24-18(20)21)6-11-9-25-16-5-3-12(19)8-13(16)17(11)22/h2-8,18H,9H2,1H3/b11-6+.
What are the key properties of (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one has a molecular weight of 366.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one is sourced from PubChem (CID 7945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).