9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene

C25H21ClO2S — CID 56833397

IUPAC9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene
SMILESCOc1ccccc1C1C2=C(Sc3ccc(Cl)cc31)c1ccccc1OC2(C)C
InChIInChI=1S/C25H21ClO2S/c1-25(2)23-22(16-8-4-6-10-19(16)27-3)18-14-15(26)12-13-21(18)29-24(23)17-9-5-7-11-20(17)28-25/h4-14,22H,1-3H3
InChIKeyVPYHXFPNNDZRAB-UHFFFAOYSA-N
MW420.96 g/mol
LogP7.17
Rot. Bonds2

About 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene

9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene (PubChem CID 56833397) has the molecular formula C25H21ClO2S and a molecular weight of 420.96 g/mol. Its IUPAC name is 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene.

Molecular Properties

Compound Name9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene
PubChem CID56833397
Molecular FormulaC25H21ClO2S
Molecular Weight420.96 g/mol
Exact Mass420.10
IUPAC Name9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene
SMILESCOc1ccccc1C1C2=C(Sc3ccc(Cl)cc31)c1ccccc1OC2(C)C
InChIInChI=1S/C25H21ClO2S/c1-25(2)23-22(16-8-4-6-10-19(16)27-3)18-14-15(26)12-13-21(18)29-24(23)17-9-5-7-11-20(17)28-25/h4-14,22H,1-3H3
InChIKeyVPYHXFPNNDZRAB-UHFFFAOYSA-N
XLogP7.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene?
The IUPAC name of 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene (CID 56833397) is 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene.
What is the SMILES notation for 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene?
The canonical SMILES for 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene is COc1ccccc1C1C2=C(Sc3ccc(Cl)cc31)c1ccccc1OC2(C)C.
What is the InChIKey of 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene?
The InChIKey is VPYHXFPNNDZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO2S/c1-25(2)23-22(16-8-4-6-10-19(16)27-3)18-14-15(26)12-13-21(18)29-24(23)17-9-5-7-11-20(17)28-25/h4-14,22H,1-3H3.
What are the key properties of 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene?
9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene has a molecular weight of 420.96 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-methoxyphenyl)-6,6-dimethyl-7H-thiochromeno[3,2-c]chromene is sourced from PubChem (CID 56833397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).