10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid

C33H43F5O4S — CID 11422261

IUPAC10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C33H43F5O4S/c1-31(24-14-16-25(41-2)17-15-24)22-43-29-21-26(42-3)18-19-27(29)28(31)13-9-7-5-4-6-8-11-23(30(39)40)12-10-20-32(34,35)33(36,37)38/h14-19,21,23,28H,4-13,20,22H2,1-3H3,(H,39,40)
InChIKeyKTNOUIGCZVQUPI-UHFFFAOYSA-N
MW630.76 g/mol
LogP10.04
Rot. Bonds17

About 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid

10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (PubChem CID 11422261) has the molecular formula C33H43F5O4S and a molecular weight of 630.76 g/mol. Its IUPAC name is 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.

Molecular Properties

Compound Name10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
PubChem CID11422261
Molecular FormulaC33H43F5O4S
Molecular Weight630.76 g/mol
Exact Mass630.28
IUPAC Name10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C33H43F5O4S/c1-31(24-14-16-25(41-2)17-15-24)22-43-29-21-26(42-3)18-19-27(29)28(31)13-9-7-5-4-6-8-11-23(30(39)40)12-10-20-32(34,35)33(36,37)38/h14-19,21,23,28H,4-13,20,22H2,1-3H3,(H,39,40)
InChIKeyKTNOUIGCZVQUPI-UHFFFAOYSA-N
XLogP10.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 510.04
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 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The IUPAC name of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (CID 11422261) is 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.
What is the SMILES notation for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The canonical SMILES for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The InChIKey is KTNOUIGCZVQUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F5O4S/c1-31(24-14-16-25(41-2)17-15-24)22-43-29-21-26(42-3)18-19-27(29)28(31)13-9-7-5-4-6-8-11-23(30(39)40)12-10-20-32(34,35)33(36,37)38/h14-19,21,23,28H,4-13,20,22H2,1-3H3,(H,39,40).
What are the key properties of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid has a molecular weight of 630.76 g/mol, XLogP of 10.04, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is sourced from PubChem (CID 11422261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).