ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate

C35H47F5O4S — CID 12043770

IUPACethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
SMILESCCOC(=O)C(CCCCCCCC[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H47F5O4S/c1-5-44-32(41)25(14-12-22-34(36,37)35(38,39)40)13-10-8-6-7-9-11-15-30-29-21-20-28(43-4)23-31(29)45-24-33(30,2)26-16-18-27(42-3)19-17-26/h16-21,23,25,30H,5-15,22,24H2,1-4H3/t25?,30-,33-/m0/s1
InChIKeyFNLQSUQLEMMKGC-XUSACRBGSA-N
MW658.81 g/mol
LogP10.52
Rot. Bonds18

About ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate

ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate (PubChem CID 12043770) has the molecular formula C35H47F5O4S and a molecular weight of 658.81 g/mol. Its IUPAC name is ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate.

Molecular Properties

Compound Nameethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
PubChem CID12043770
Molecular FormulaC35H47F5O4S
Molecular Weight658.81 g/mol
Exact Mass658.31
IUPAC Nameethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
SMILESCCOC(=O)C(CCCCCCCC[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H47F5O4S/c1-5-44-32(41)25(14-12-22-34(36,37)35(38,39)40)13-10-8-6-7-9-11-15-30-29-21-20-28(43-4)23-31(29)45-24-33(30,2)26-16-18-27(42-3)19-17-26/h16-21,23,25,30H,5-15,22,24H2,1-4H3/t25?,30-,33-/m0/s1
InChIKeyFNLQSUQLEMMKGC-XUSACRBGSA-N
XLogP10.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The IUPAC name of ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate (CID 12043770) is ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate.
What is the SMILES notation for ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The canonical SMILES for ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate is CCOC(=O)C(CCCCCCCC[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The InChIKey is FNLQSUQLEMMKGC-XUSACRBGSA-N. The full InChI is InChI=1S/C35H47F5O4S/c1-5-44-32(41)25(14-12-22-34(36,37)35(38,39)40)13-10-8-6-7-9-11-15-30-29-21-20-28(43-4)23-31(29)45-24-33(30,2)26-16-18-27(42-3)19-17-26/h16-21,23,25,30H,5-15,22,24H2,1-4H3/t25?,30-,33-/m0/s1.
What are the key properties of ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate has a molecular weight of 658.81 g/mol, XLogP of 10.52, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate is sourced from PubChem (CID 12043770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).