3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one

C24H20O5S — CID 102120330

IUPAC3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(Sc2ccccc2)c2c(O)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C24H20O5S/c1-27-19-13-12-15(14-20(19)28-2)23(30-16-8-4-3-5-9-16)21-22(25)17-10-6-7-11-18(17)29-24(21)26/h3-14,23,25H,1-2H3
InChIKeyIHVQIPQNHYQWPI-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.40
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one

3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one (PubChem CID 102120330) has the molecular formula C24H20O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one
PubChem CID102120330
Molecular FormulaC24H20O5S
Molecular Weight420.49 g/mol
Exact Mass420.10
IUPAC Name3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(Sc2ccccc2)c2c(O)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C24H20O5S/c1-27-19-13-12-15(14-20(19)28-2)23(30-16-8-4-3-5-9-16)21-22(25)17-10-6-7-11-18(17)29-24(21)26/h3-14,23,25H,1-2H3
InChIKeyIHVQIPQNHYQWPI-UHFFFAOYSA-N
XLogP5.40
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124891255
4-[(4-hydroxy-3-methoxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132563812
2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
CID 93472621
(3S)-N-[2-(4-fluorophenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891519
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-4-oxochromen-2-yl)propanoate
CID 124879262
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 124890876
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one (CID 102120330) is 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one is COc1ccc(C(Sc2ccccc2)c2c(O)c3ccccc3oc2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one?
The InChIKey is IHVQIPQNHYQWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5S/c1-27-19-13-12-15(14-20(19)28-2)23(30-16-8-4-3-5-9-16)21-22(25)17-10-6-7-11-18(17)29-24(21)26/h3-14,23,25H,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one?
3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one has a molecular weight of 420.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)-phenylsulfanylmethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 102120330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).