1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate

C24H18F12O4 — CID 130209980

IUPAC1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C)cc1C(F)(F)F
InChIInChI=1S/C24H18F12O4/c1-4-5-13(19(37)39-17-11(3)8-12(21(25,26)27)9-16(17)24(34,35)36)20(38)40-18-14(22(28,29)30)6-10(2)7-15(18)23(31,32)33/h6-9,13H,4-5H2,1-3H3
InChIKeyRPSUSVWBKJBGGY-UHFFFAOYSA-N
MW598.38 g/mol
LogP8.31
Rot. Bonds6

About 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate

1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate (PubChem CID 130209980) has the molecular formula C24H18F12O4 and a molecular weight of 598.38 g/mol. Its IUPAC name is 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate.

Molecular Properties

Compound Name1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
PubChem CID130209980
Molecular FormulaC24H18F12O4
Molecular Weight598.38 g/mol
Exact Mass598.10
IUPAC Name1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate
SMILESCCCC(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C)cc1C(F)(F)F
InChIInChI=1S/C24H18F12O4/c1-4-5-13(19(37)39-17-11(3)8-12(21(25,26)27)9-16(17)24(34,35)36)20(38)40-18-14(22(28,29)30)6-10(2)7-15(18)23(31,32)33/h6-9,13H,4-5H2,1-3H3
InChIKeyRPSUSVWBKJBGGY-UHFFFAOYSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.38
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[2,4,6-tris(trifluoromethyl)phenyl] 2-propylpropanedioate
CID 130220137
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
(2,4,6-trimethylphenyl) 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748449
2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene
CID 118654442
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
CID 171507243
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
2-ethoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102752803
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
[2-[(Z)-1-amino-3-pentan-2-yliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 171837281

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate?
The IUPAC name of 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate (CID 130209980) is 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate.
What is the SMILES notation for 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate?
The canonical SMILES for 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate is CCCC(C(=O)Oc1c(C)cc(C(F)(F)F)cc1C(F)(F)F)C(=O)Oc1c(C(F)(F)F)cc(C)cc1C(F)(F)F.
What is the InChIKey of 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate?
The InChIKey is RPSUSVWBKJBGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F12O4/c1-4-5-13(19(37)39-17-11(3)8-12(21(25,26)27)9-16(17)24(34,35)36)20(38)40-18-14(22(28,29)30)6-10(2)7-15(18)23(31,32)33/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate?
1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate has a molecular weight of 598.38 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-methyl-4,6-bis(trifluoromethyl)phenyl] 3-O-[4-methyl-2,6-bis(trifluoromethyl)phenyl] 2-propylpropanedioate is sourced from PubChem (CID 130209980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).