7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one

C21H22O3S — CID 126596678

IUPAC7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
SMILESCCCCCc1ccc(Sc2cc3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C21H22O3S/c1-3-4-5-6-15-7-11-18(12-8-15)25-20-13-16-9-10-17(23-2)14-19(16)24-21(20)22/h7-14H,3-6H2,1-2H3
InChIKeyJIHOHMKAGNKNPD-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.69
Rot. Bonds7

About 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one

7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one (PubChem CID 126596678) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
PubChem CID126596678
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one
SMILESCCCCCc1ccc(Sc2cc3ccc(OC)cc3oc2=O)cc1
InChIInChI=1S/C21H22O3S/c1-3-4-5-6-15-7-11-18(12-8-15)25-20-13-16-9-10-17(23-2)14-19(16)24-21(20)22/h7-14H,3-6H2,1-2H3
InChIKeyJIHOHMKAGNKNPD-UHFFFAOYSA-N
XLogP5.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
7-butoxy-3-(4-heptylphenyl)isochromen-1-one
CID 134190942
7-(4-ethenoxy-2,4-dimethylpentan-2-yl)oxy-3-(4-pentylphenyl)chromen-2-one
CID 138735827
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one?
The IUPAC name of 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one (CID 126596678) is 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one is CCCCCc1ccc(Sc2cc3ccc(OC)cc3oc2=O)cc1.
What is the InChIKey of 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one?
The InChIKey is JIHOHMKAGNKNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-3-4-5-6-15-7-11-18(12-8-15)25-20-13-16-9-10-17(23-2)14-19(16)24-21(20)22/h7-14H,3-6H2,1-2H3.
What are the key properties of 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one?
7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one has a molecular weight of 354.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-pentylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 126596678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).