2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid

C34H43F5O6S — CID 22033031

IUPAC2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C34H43F5O6S/c1-31(23-12-14-24(44-2)15-13-23)22-46-28-21-25(45-3)16-17-26(28)27(31)11-8-6-4-5-7-9-18-32(29(40)41,30(42)43)19-10-20-33(35,36)34(37,38)39/h12-17,21,27H,4-11,18-20,22H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyFNIJMVKLTWTMHM-UHFFFAOYSA-N
MW674.77 g/mol
LogP9.50
Rot. Bonds18

About 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid

2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid (PubChem CID 22033031) has the molecular formula C34H43F5O6S and a molecular weight of 674.77 g/mol. Its IUPAC name is 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid.

Molecular Properties

Compound Name2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
PubChem CID22033031
Molecular FormulaC34H43F5O6S
Molecular Weight674.77 g/mol
Exact Mass674.27
IUPAC Name2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C34H43F5O6S/c1-31(23-12-14-24(44-2)15-13-23)22-46-28-21-25(45-3)16-17-26(28)27(31)11-8-6-4-5-7-9-18-32(29(40)41,30(42)43)19-10-20-33(35,36)34(37,38)39/h12-17,21,27H,4-11,18-20,22H2,1-3H3,(H,40,41)(H,42,43)
InChIKeyFNIJMVKLTWTMHM-UHFFFAOYSA-N
XLogP9.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The IUPAC name of 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid (CID 22033031) is 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid.
What is the SMILES notation for 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The canonical SMILES for 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
The InChIKey is FNIJMVKLTWTMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F5O6S/c1-31(23-12-14-24(44-2)15-13-23)22-46-28-21-25(45-3)16-17-26(28)27(31)11-8-6-4-5-7-9-18-32(29(40)41,30(42)43)19-10-20-33(35,36)34(37,38)39/h12-17,21,27H,4-11,18-20,22H2,1-3H3,(H,40,41)(H,42,43).
What are the key properties of 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid?
2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid has a molecular weight of 674.77 g/mol, XLogP of 9.50, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid is sourced from PubChem (CID 22033031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).