2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one

C17H12F2O3S — CID 1286647

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OC(F)F
InChIInChI=1S/C17H12F2O3S/c1-21-13-8-10(6-7-12(13)22-17(18)19)9-15-16(20)11-4-2-3-5-14(11)23-15/h2-9,17H,1H3
InChIKeyFRQXQFPCRJDTNT-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.63
Rot. Bonds4

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 1286647) has the molecular formula C17H12F2O3S and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
PubChem CID1286647
Molecular FormulaC17H12F2O3S
Molecular Weight334.34 g/mol
Exact Mass334.05
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)ccc1OC(F)F
InChIInChI=1S/C17H12F2O3S/c1-21-13-8-10(6-7-12(13)22-17(18)19)9-15-16(20)11-4-2-3-5-14(11)23-15/h2-9,17H,1H3
InChIKeyFRQXQFPCRJDTNT-UHFFFAOYSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
[2-methoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2882609
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126366750
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
(2Z)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126090554
(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945748
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one (CID 1286647) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one is COc1cc(C=C2Sc3ccccc3C2=O)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is FRQXQFPCRJDTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O3S/c1-21-13-8-10(6-7-12(13)22-17(18)19)9-15-16(20)11-4-2-3-5-14(11)23-15/h2-9,17H,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 334.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 1286647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).