ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate

C35H45F5O4S — CID 12043769

IUPACethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
SMILESCCOC(=O)C(CCCCC/C=C/C[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H45F5O4S/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/h9,11,16-21,23,25,30H,5-8,10,12-15,22,24H2,1-4H3/b11-9+/t25?,30-,33-/m0/s1
InChIKeyAAVLDWQENQNVCM-SPHQIEPOSA-N
MW656.80 g/mol
LogP10.30
Rot. Bonds17

About ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate

ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate (PubChem CID 12043769) has the molecular formula C35H45F5O4S and a molecular weight of 656.80 g/mol. Its IUPAC name is ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate.

Molecular Properties

Compound Nameethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
PubChem CID12043769
Molecular FormulaC35H45F5O4S
Molecular Weight656.80 g/mol
Exact Mass656.30
IUPAC Nameethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
SMILESCCOC(=O)C(CCCCC/C=C/C[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C35H45F5O4S/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/h9,11,16-21,23,25,30H,5-8,10,12-15,22,24H2,1-4H3/b11-9+/t25?,30-,33-/m0/s1
InChIKeyAAVLDWQENQNVCM-SPHQIEPOSA-N
XLogP10.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate?
The IUPAC name of ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate (CID 12043769) is ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate.
What is the SMILES notation for ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate?
The canonical SMILES for ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate is CCOC(=O)C(CCCCC/C=C/C[C@H]1c2ccc(OC)cc2SC[C@@]1(C)c1ccc(OC)cc1)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate?
The InChIKey is AAVLDWQENQNVCM-SPHQIEPOSA-N. The full InChI is InChI=1S/C35H45F5O4S/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/h9,11,16-21,23,25,30H,5-8,10,12-15,22,24H2,1-4H3/b11-9+/t25?,30-,33-/m0/s1.
What are the key properties of ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate?
ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate has a molecular weight of 656.80 g/mol, XLogP of 10.30, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate is sourced from PubChem (CID 12043769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).