4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one

C25H18O3S — CID 135011478

IUPAC4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
SMILESCOc1c(C2C=C(c3ccccc3)Sc3ccccc32)c(=O)oc2ccccc12
InChIInChI=1S/C25H18O3S/c1-27-24-18-12-5-7-13-20(18)28-25(26)23(24)19-15-22(16-9-3-2-4-10-16)29-21-14-8-6-11-17(19)21/h2-15,19H,1H3
InChIKeyMZDPCKMKSMXVSQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP6.08
Rot. Bonds3

About 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one

4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one (PubChem CID 135011478) has the molecular formula C25H18O3S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one.

Molecular Properties

Compound Name4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
PubChem CID135011478
Molecular FormulaC25H18O3S
Molecular Weight398.48 g/mol
Exact Mass398.10
IUPAC Name4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
SMILESCOc1c(C2C=C(c3ccccc3)Sc3ccccc32)c(=O)oc2ccccc12
InChIInChI=1S/C25H18O3S/c1-27-24-18-12-5-7-13-20(18)28-25(26)23(24)19-15-22(16-9-3-2-4-10-16)29-21-14-8-6-11-17(19)21/h2-15,19H,1H3
InChIKeyMZDPCKMKSMXVSQ-UHFFFAOYSA-N
XLogP6.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[3-(phenylsulfanyl)propyl]-2H-chromen-2-one
CID 54688885
4-hydroxy-5-(o-tolylsulfanyl)-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54718231
5-(2-ethylphenyl)sulfanyl-4-hydroxy-2-(phenoxymethyl)-2-phenyl-3H-pyran-6-one
CID 54718232
(R)-5-(4-methoxyphenyl)-3-(phenoxathiin-4-yl)cyclohex-2-enone
CID 42628141
4-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one
CID 10063036
4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-6-methylchromen-2-one
CID 90677236
6-(3-Benzyloxyphenyl)-4-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-2-one
CID 54681404
2,4-diphenyl-4H-pyrano[3,2-c]chromen-5-one
CID 308158
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-(2-methoxy-phenyl)-pyran-2-one
CID 54681211
3-Phenyl-4-phenylmethoxychromen-2-one
CID 70697167
4-methoxy-3-[(1R)-1-phenylpropyl]chromen-2-one
CID 71461693
4-Hydroxy-3-[(4-methylsulfanylphenyl)methyl]chromen-2-one
CID 85721015

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The IUPAC name of 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one (CID 135011478) is 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one.
What is the SMILES notation for 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The canonical SMILES for 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one is COc1c(C2C=C(c3ccccc3)Sc3ccccc32)c(=O)oc2ccccc12.
What is the InChIKey of 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The InChIKey is MZDPCKMKSMXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3S/c1-27-24-18-12-5-7-13-20(18)28-25(26)23(24)19-15-22(16-9-3-2-4-10-16)29-21-14-8-6-11-17(19)21/h2-15,19H,1H3.
What are the key properties of 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one has a molecular weight of 398.48 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one is sourced from PubChem (CID 135011478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).