2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one

C26H18O2S — CID 4099675

IUPAC2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3ccc4ccccc4c3)cc2)Sc2ccccc21
InChIInChI=1S/C26H18O2S/c27-26-23-7-3-4-8-24(23)29-25(26)16-18-10-13-22(14-11-18)28-17-19-9-12-20-5-1-2-6-21(20)15-19/h1-16H,17H2
InChIKeyXNVNAKJXKFJTKY-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.75
Rot. Bonds4

About 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one

2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 4099675) has the molecular formula C26H18O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID4099675
Molecular FormulaC26H18O2S
Molecular Weight394.50 g/mol
Exact Mass394.10
IUPAC Name2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3ccc4ccccc4c3)cc2)Sc2ccccc21
InChIInChI=1S/C26H18O2S/c27-26-23-7-3-4-8-24(23)29-25(26)16-18-10-13-22(14-11-18)28-17-19-9-12-20-5-1-2-6-21(20)15-19/h1-16H,17H2
InChIKeyXNVNAKJXKFJTKY-UHFFFAOYSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351579
(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126215429
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
(5E)-2-(4-fluorophenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137034528
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
methyl (2R)-2-[(5E)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126100986
(5Z)-2-(4-ethylphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137044187
2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
CID 50887540
2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 1103813
(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126318139
(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 2256359

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one (CID 4099675) is 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(OCc3ccc4ccccc4c3)cc2)Sc2ccccc21.
What is the InChIKey of 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is XNVNAKJXKFJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O2S/c27-26-23-7-3-4-8-24(23)29-25(26)16-18-10-13-22(14-11-18)28-17-19-9-12-20-5-1-2-6-21(20)15-19/h1-16H,17H2.
What are the key properties of 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 394.50 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 4099675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).