1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone

C25H21NO3S — CID 18790583

IUPAC1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone
SMILESCOc1ccc(COc2ccc(C(=O)CSc3ccnc4ccccc34)cc2)cc1
InChIInChI=1S/C25H21NO3S/c1-28-20-10-6-18(7-11-20)16-29-21-12-8-19(9-13-21)24(27)17-30-25-14-15-26-23-5-3-2-4-22(23)25/h2-15H,16-17H2,1H3
InChIKeySTTFWQWDHIUMBI-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.80
Rot. Bonds8

About 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone

1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone (PubChem CID 18790583) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone
PubChem CID18790583
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone
SMILESCOc1ccc(COc2ccc(C(=O)CSc3ccnc4ccccc34)cc2)cc1
InChIInChI=1S/C25H21NO3S/c1-28-20-10-6-18(7-11-20)16-29-21-12-8-19(9-13-21)24(27)17-30-25-14-15-26-23-5-3-2-4-22(23)25/h2-15H,16-17H2,1H3
InChIKeySTTFWQWDHIUMBI-UHFFFAOYSA-N
XLogP5.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
CID 18790524
1-(4-methoxyphenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145313
1-(9H-fluoren-2-yl)-2-(7-methoxyquinolin-4-yl)sulfanylethanone
CID 18790572
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
ethyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 15458327
phenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 18790523
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
2-quinolin-4-ylsulfanylacetohydrazide
CID 57355260
ethenyl 4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazine-1-carboxylate
CID 18790566
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
4-methoxy-N-(quinolin-4-ylmethyl)benzamide
CID 110734220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone (CID 18790583) is 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone is COc1ccc(COc2ccc(C(=O)CSc3ccnc4ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone?
The InChIKey is STTFWQWDHIUMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-28-20-10-6-18(7-11-20)16-29-21-12-8-19(9-13-21)24(27)17-30-25-14-15-26-23-5-3-2-4-22(23)25/h2-15H,16-17H2,1H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone?
1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone has a molecular weight of 415.51 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-quinolin-4-ylsulfanylethanone is sourced from PubChem (CID 18790583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).