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

C33H24F8O4S — CID 145268087

IUPACtert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(SOc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C33H24F8O4S/c1-32(2,3)44-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-43-24-15-19(9-11-22(21)24)46-45-30-28(37)26(35)25(34)27(36)29(30)38/h4-11,14-15,21H,12-13H2,1-3H3
InChIKeyNYZRUWSNDWSWJN-UHFFFAOYSA-N
MW668.60 g/mol
LogP10.02
Rot. Bonds6

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

tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 145268087) has the molecular formula C33H24F8O4S and a molecular weight of 668.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID145268087
Molecular FormulaC33H24F8O4S
Molecular Weight668.60 g/mol
Exact Mass668.13
IUPAC Nametert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(SOc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1
InChIInChI=1S/C33H24F8O4S/c1-32(2,3)44-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-43-24-15-19(9-11-22(21)24)46-45-30-28(37)26(35)25(34)27(36)29(30)38/h4-11,14-15,21H,12-13H2,1-3H3
InChIKeyNYZRUWSNDWSWJN-UHFFFAOYSA-N
XLogP10.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 510.02
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-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate
CID 23288069
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-(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-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate (CID 145268087) is tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(SOc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1.
What is the InChIKey of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is NYZRUWSNDWSWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F8O4S/c1-32(2,3)44-31(42)17-6-4-16(5-7-17)23-14-18(33(39,40)41)8-10-20(23)21-12-13-43-24-15-19(9-11-22(21)24)46-45-30-28(37)26(35)25(34)27(36)29(30)38/h4-11,14-15,21H,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate?
tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 668.60 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromen-4-yl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 145268087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).