O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate

C25H20O6S — CID 19358648

IUPACO-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
SMILESCOc1c(OCc2ccccc2)cc2oc(-c3ccc(OC=S)cc3)cc(=O)c2c1OC
InChIInChI=1S/C25H20O6S/c1-27-24-22(29-14-16-6-4-3-5-7-16)13-21-23(25(24)28-2)19(26)12-20(31-21)17-8-10-18(11-9-17)30-15-32/h3-13,15H,14H2,1-2H3
InChIKeyVPZZXSHUWIGOHY-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.39
Rot. Bonds8

About O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate

O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate (PubChem CID 19358648) has the molecular formula C25H20O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate.

Molecular Properties

Compound NameO-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
PubChem CID19358648
Molecular FormulaC25H20O6S
Molecular Weight448.50 g/mol
Exact Mass448.10
IUPAC NameO-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate
SMILESCOc1c(OCc2ccccc2)cc2oc(-c3ccc(OC=S)cc3)cc(=O)c2c1OC
InChIInChI=1S/C25H20O6S/c1-27-24-22(29-14-16-6-4-3-5-7-16)13-21-23(25(24)28-2)19(26)12-20(31-21)17-8-10-18(11-9-17)30-15-32/h3-13,15H,14H2,1-2H3
InChIKeyVPZZXSHUWIGOHY-UHFFFAOYSA-N
XLogP5.39
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247
2-(4-chlorophenyl)-7-methoxy-5-phenylmethoxychromen-4-one
CID 141293952
2-[4-[6-[benzyl(methyl)amino]hexoxy]phenyl]-5,6,7-trimethoxychromen-4-one
CID 122177812
7,8-dimethoxy-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 178187643
6-hydroxy-2-phenyl-5,7-bis(phenylmethoxy)chromen-4-one
CID 171061853
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
2-phenyl-5,6-bis(phenylmethoxy)-7-prop-2-enoxychromen-4-one
CID 56649004
7-hexoxy-2-phenyl-5,6-bis(phenylmethoxy)chromen-4-one
CID 56649089
5-hydroxy-2-phenyl-6,7-bis(phenylmethoxy)chromen-4-one;2-phenylchromen-4-one
CID 66878364
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
5,6,7-trimethoxy-2-[4-[6-[(2-methoxyphenyl)methyl-methylamino]hexoxy]phenyl]chromen-4-one
CID 122177814

Frequently Asked Questions

What is the IUPAC name of O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate?
The IUPAC name of O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate (CID 19358648) is O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate.
What is the SMILES notation for O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate?
The canonical SMILES for O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate is COc1c(OCc2ccccc2)cc2oc(-c3ccc(OC=S)cc3)cc(=O)c2c1OC.
What is the InChIKey of O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate?
The InChIKey is VPZZXSHUWIGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6S/c1-27-24-22(29-14-16-6-4-3-5-7-16)13-21-23(25(24)28-2)19(26)12-20(31-21)17-8-10-18(11-9-17)30-15-32/h3-13,15H,14H2,1-2H3.
What are the key properties of O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate?
O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate has a molecular weight of 448.50 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-(5,6-dimethoxy-4-oxo-7-phenylmethoxychromen-2-yl)phenyl] methanethioate is sourced from PubChem (CID 19358648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).