7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one

C21H18O2S — CID 174612461

IUPAC7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccc(-c3cc(OCc4ccccc4)cs3)cc2C1
InChIInChI=1S/C21H18O2S/c22-19-9-8-16-6-7-17(10-18(16)11-19)21-12-20(14-24-21)23-13-15-4-2-1-3-5-15/h1-7,10,12,14H,8-9,11,13H2
InChIKeyVTZAQJUPRCBDBO-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.05
Rot. Bonds4

About 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one

7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 174612461) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one
PubChem CID174612461
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2ccc(-c3cc(OCc4ccccc4)cs3)cc2C1
InChIInChI=1S/C21H18O2S/c22-19-9-8-16-6-7-17(10-18(16)11-19)21-12-20(14-24-21)23-13-15-4-2-1-3-5-15/h1-7,10,12,14H,8-9,11,13H2
InChIKeyVTZAQJUPRCBDBO-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one (CID 174612461) is 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one is O=C1CCc2ccc(-c3cc(OCc4ccccc4)cs3)cc2C1.
What is the InChIKey of 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is VTZAQJUPRCBDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-19-9-8-16-6-7-17(10-18(16)11-19)21-12-20(14-24-21)23-13-15-4-2-1-3-5-15/h1-7,10,12,14H,8-9,11,13H2.
What are the key properties of 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one?
7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 334.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 174612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).