ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate

C36H45F9O4S — CID 18546296

IUPACethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H45F9O4S/c1-5-49-31(46)24(20-21-33(37,38)34(39,40)35(41,42)36(43,44)45)12-10-8-6-7-9-11-13-29-28-19-18-27(48-4)22-30(28)50-23-32(29,2)25-14-16-26(47-3)17-15-25/h14-19,22,24,29H,5-13,20-21,23H2,1-4H3
InChIKeyCVOKWDAGXYHBMU-UHFFFAOYSA-N
MW744.80 g/mol
LogP11.40
Rot. Bonds19

About ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate

ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate (PubChem CID 18546296) has the molecular formula C36H45F9O4S and a molecular weight of 744.80 g/mol. Its IUPAC name is ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate.

Molecular Properties

Compound Nameethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
PubChem CID18546296
Molecular FormulaC36H45F9O4S
Molecular Weight744.80 g/mol
Exact Mass744.29
IUPAC Nameethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
SMILESCCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H45F9O4S/c1-5-49-31(46)24(20-21-33(37,38)34(39,40)35(41,42)36(43,44)45)12-10-8-6-7-9-11-13-29-28-19-18-27(48-4)22-30(28)50-23-32(29,2)25-14-16-26(47-3)17-15-25/h14-19,22,24,29H,5-13,20-21,23H2,1-4H3
InChIKeyCVOKWDAGXYHBMU-UHFFFAOYSA-N
XLogP11.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 511.40
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-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The IUPAC name of ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate (CID 18546296) is ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate.
What is the SMILES notation for ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The canonical SMILES for ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate is CCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
The InChIKey is CVOKWDAGXYHBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F9O4S/c1-5-49-31(46)24(20-21-33(37,38)34(39,40)35(41,42)36(43,44)45)12-10-8-6-7-9-11-13-29-28-19-18-27(48-4)22-30(28)50-23-32(29,2)25-14-16-26(47-3)17-15-25/h14-19,22,24,29H,5-13,20-21,23H2,1-4H3.
What are the key properties of ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate?
ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate has a molecular weight of 744.80 g/mol, XLogP of 11.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate is sourced from PubChem (CID 18546296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).