methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate

C37H51F5O4S — CID 18544012

IUPACmethyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate
SMILESCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H51F5O4S/c1-35(28-18-20-29(44-2)21-19-28)26-47-33-25-30(45-3)22-23-31(33)32(35)17-13-8-6-5-7-11-15-27(34(43)46-4)16-12-9-10-14-24-36(38,39)37(40,41)42/h18-23,25,27,32H,5-17,24,26H2,1-4H3
InChIKeyFSGMFANEXRVUJJ-UHFFFAOYSA-N
MW686.87 g/mol
LogP11.30
Rot. Bonds20

About methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate

methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate (PubChem CID 18544012) has the molecular formula C37H51F5O4S and a molecular weight of 686.87 g/mol. Its IUPAC name is methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate.

Molecular Properties

Compound Namemethyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate
PubChem CID18544012
Molecular FormulaC37H51F5O4S
Molecular Weight686.87 g/mol
Exact Mass686.34
IUPAC Namemethyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate
SMILESCOC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H51F5O4S/c1-35(28-18-20-29(44-2)21-19-28)26-47-33-25-30(45-3)22-23-31(33)32(35)17-13-8-6-5-7-11-15-27(34(43)46-4)16-12-9-10-14-24-36(38,39)37(40,41)42/h18-23,25,27,32H,5-17,24,26H2,1-4H3
InChIKeyFSGMFANEXRVUJJ-UHFFFAOYSA-N
XLogP11.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 511.30
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 methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate with MolForge

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Related Compounds

10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 9851697
10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
CID 11262497
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 12043777
Methyl 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl)decanoate
CID 44414081
9-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl]nonanoic acid
CID 44414346
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 44414505
10-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)decanoic acid
CID 44414602
11-[(3S,4S)-7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 44414605
12-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dodecanoic acid
CID 44414607
CID 44414504
CID 44414504
CID 44414603
CID 44414603
CID 44414604
CID 44414604

Frequently Asked Questions

What is the IUPAC name of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate?
The IUPAC name of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate (CID 18544012) is methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate.
What is the SMILES notation for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate?
The canonical SMILES for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate is COC(=O)C(CCCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1)CCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate?
The InChIKey is FSGMFANEXRVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F5O4S/c1-35(28-18-20-29(44-2)21-19-28)26-47-33-25-30(45-3)22-23-31(33)32(35)17-13-8-6-5-7-11-15-27(34(43)46-4)16-12-9-10-14-24-36(38,39)37(40,41)42/h18-23,25,27,32H,5-17,24,26H2,1-4H3.
What are the key properties of methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate?
methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate has a molecular weight of 686.87 g/mol, XLogP of 11.30, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate is sourced from PubChem (CID 18544012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).