4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid

C29H24O2S — CID 10478196

IUPAC4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid
SMILESCc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIInChI=1S/C29H24O2S/c1-18-4-6-20(7-5-18)26-17-29(2,3)32-27-16-23-13-12-22(14-24(23)15-25(26)27)19-8-10-21(11-9-19)28(30)31/h4-17H,1-3H3,(H,30,31)
InChIKeyOLUSLTRDXUCJBO-UHFFFAOYSA-N
MW436.58 g/mol
LogP7.83
Rot. Bonds3

About 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid

4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid (PubChem CID 10478196) has the molecular formula C29H24O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid
PubChem CID10478196
Molecular FormulaC29H24O2S
Molecular Weight436.58 g/mol
Exact Mass436.15
IUPAC Name4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid
SMILESCc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIInChI=1S/C29H24O2S/c1-18-4-6-20(7-5-18)26-17-29(2,3)32-27-16-23-13-12-22(14-24(23)15-25(26)27)19-8-10-21(11-9-19)28(30)31/h4-17H,1-3H3,(H,30,31)
InChIKeyOLUSLTRDXUCJBO-UHFFFAOYSA-N
XLogP7.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid?
The IUPAC name of 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid (CID 10478196) is 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid.
What is the SMILES notation for 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid?
The canonical SMILES for 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid is Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1.
What is the InChIKey of 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid?
The InChIKey is OLUSLTRDXUCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O2S/c1-18-4-6-20(7-5-18)26-17-29(2,3)32-27-16-23-13-12-22(14-24(23)15-25(26)27)19-8-10-21(11-9-19)28(30)31/h4-17H,1-3H3,(H,30,31).
What are the key properties of 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid?
4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid has a molecular weight of 436.58 g/mol, XLogP of 7.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid is sourced from PubChem (CID 10478196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).