tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene

C33H26F8O4S — CID 145268049

IUPACtert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
SMILESCC(C)(C)OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.Fc1c(F)c(F)c(OSc2ccc3c(c2)OCCC3)c(F)c1F
InChIInChI=1S/C18H17F3O2.C15H9F5O2S/c1-17(2,3)23-16(22)13-9-7-12(8-10-13)14-5-4-6-15(11-14)18(19,20)21;16-10-11(17)13(19)15(14(20)12(10)18)22-23-8-4-3-7-2-1-5-21-9(7)6-8/h4-11H,1-3H3;3-4,6H,1-2,5H2
InChIKeyDJDDNUNLXKVCJJ-UHFFFAOYSA-N
MW670.62 g/mol
LogP10.12
Rot. Bonds5

About tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene

tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene (PubChem CID 145268049) has the molecular formula C33H26F8O4S and a molecular weight of 670.62 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
PubChem CID145268049
Molecular FormulaC33H26F8O4S
Molecular Weight670.62 g/mol
Exact Mass670.14
IUPAC Nametert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
SMILESCC(C)(C)OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.Fc1c(F)c(F)c(OSc2ccc3c(c2)OCCC3)c(F)c1F
InChIInChI=1S/C18H17F3O2.C15H9F5O2S/c1-17(2,3)23-16(22)13-9-7-12(8-10-13)14-5-4-6-15(11-14)18(19,20)21;16-10-11(17)13(19)15(14(20)12(10)18)22-23-8-4-3-7-2-1-5-21-9(7)6-8/h4-11H,1-3H3;3-4,6H,1-2,5H2
InChIKeyDJDDNUNLXKVCJJ-UHFFFAOYSA-N
XLogP10.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.62
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate
CID 58731006
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59180495
tert-butyl 4-[(E)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 59180525
Methyl 4-[(4E)-5-(5-fluoro-2-{[4-(trifluoromethyl)benzyl]oxy}phenyl)-3-{2-[4-(methoxycarbon-yl)phenyl]ethyl}pent-4-en-1-yl]benzoate
CID 59397499
Methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-(4-methoxycarbonylphenyl)ethyl]pent-4-enyl]benzoate
CID 67300185
methyl 4-[(E)-5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[2-[4-(methoxymethyl)phenyl]ethyl]pent-4-enyl]benzoate
CID 67300253
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate
CID 67743348
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate
CID 67743353
(4-Octan-2-yloxycarbonylphenyl)sulfanyl 4-(4-decoxy-3-fluorophenyl)benzoate
CID 67763194
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate
CID 67841372
Methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 68660662
tert-butyl 4-[(Z)-3-[(4-methoxycarbonylphenyl)methyl]-5-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pent-4-enyl]benzoate
CID 68660731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?
The IUPAC name of tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene (CID 145268049) is tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene is CC(C)(C)OC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.Fc1c(F)c(F)c(OSc2ccc3c(c2)OCCC3)c(F)c1F.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?
The InChIKey is DJDDNUNLXKVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2.C15H9F5O2S/c1-17(2,3)23-16(22)13-9-7-12(8-10-13)14-5-4-6-15(11-14)18(19,20)21;16-10-11(17)13(19)15(14(20)12(10)18)22-23-8-4-3-7-2-1-5-21-9(7)6-8/h4-11H,1-3H3;3-4,6H,1-2,5H2.
What are the key properties of tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?
tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene has a molecular weight of 670.62 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethyl)phenyl]benzoate;7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 145268049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).