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

C31H39F5O4S — CID 22033034

IUPAC8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C31H39F5O4S/c1-29(22-12-14-23(39-2)15-13-22)20-41-27-19-24(40-3)16-17-25(27)26(29)11-7-5-4-6-9-21(28(37)38)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26H,4-11,18,20H2,1-3H3,(H,37,38)
InChIKeyKXDLCUXANLNIPC-UHFFFAOYSA-N
MW602.71 g/mol
LogP9.26
Rot. Bonds15

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

8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid (PubChem CID 22033034) has the molecular formula C31H39F5O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid.

Molecular Properties

Compound Name8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
PubChem CID22033034
Molecular FormulaC31H39F5O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C31H39F5O4S/c1-29(22-12-14-23(39-2)15-13-22)20-41-27-19-24(40-3)16-17-25(27)26(29)11-7-5-4-6-9-21(28(37)38)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26H,4-11,18,20H2,1-3H3,(H,37,38)
InChIKeyKXDLCUXANLNIPC-UHFFFAOYSA-N
XLogP9.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The IUPAC name of 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid (CID 22033034) is 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid.
What is the SMILES notation for 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The canonical SMILES for 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
The InChIKey is KXDLCUXANLNIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5O4S/c1-29(22-12-14-23(39-2)15-13-22)20-41-27-19-24(40-3)16-17-25(27)26(29)11-7-5-4-6-9-21(28(37)38)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26H,4-11,18,20H2,1-3H3,(H,37,38).
What are the key properties of 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid?
8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid has a molecular weight of 602.71 g/mol, XLogP of 9.26, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid is sourced from PubChem (CID 22033034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).