1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate

C39H62F3NO7 — CID 134463360

IUPAC1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate
SMILESCCCC(CC(C)(O)C(F)(F)F)OC(=O)C(C)(CC)CC(C)(CC(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C39H62F3NO7/c1-15-17-29(23-38(14,48)39(40,41)42)49-33(47)36(12,16-2)24-37(13,22-27(6)31(45)50-35(10,11)34(7,8)9)32(46)43(25(3)4)30(44)28-20-18-26(5)19-21-28/h18-21,25,27,29,48H,15-17,22-24H2,1-14H3
InChIKeyFHEKXYCIUCUJEG-UHFFFAOYSA-N
MW713.92 g/mol
LogP8.99
Rot. Bonds16

About 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate

1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate (PubChem CID 134463360) has the molecular formula C39H62F3NO7 and a molecular weight of 713.92 g/mol. Its IUPAC name is 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate.

Molecular Properties

Compound Name1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate
PubChem CID134463360
Molecular FormulaC39H62F3NO7
Molecular Weight713.92 g/mol
Exact Mass713.45
IUPAC Name1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate
SMILESCCCC(CC(C)(O)C(F)(F)F)OC(=O)C(C)(CC)CC(C)(CC(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C39H62F3NO7/c1-15-17-29(23-38(14,48)39(40,41)42)49-33(47)36(12,16-2)24-37(13,22-27(6)31(45)50-35(10,11)34(7,8)9)32(46)43(25(3)4)30(44)28-20-18-26(5)19-21-28/h18-21,25,27,29,48H,15-17,22-24H2,1-14H3
InChIKeyFHEKXYCIUCUJEG-UHFFFAOYSA-N
XLogP8.99
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate?
The IUPAC name of 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate (CID 134463360) is 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate.
What is the SMILES notation for 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate?
The canonical SMILES for 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate is CCCC(CC(C)(O)C(F)(F)F)OC(=O)C(C)(CC)CC(C)(CC(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate?
The InChIKey is FHEKXYCIUCUJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62F3NO7/c1-15-17-29(23-38(14,48)39(40,41)42)49-33(47)36(12,16-2)24-37(13,22-27(6)31(45)50-35(10,11)34(7,8)9)32(46)43(25(3)4)30(44)28-20-18-26(5)19-21-28/h18-21,25,27,29,48H,15-17,22-24H2,1-14H3.
What are the key properties of 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate?
1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate has a molecular weight of 713.92 g/mol, XLogP of 8.99, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,1,1-trifluoro-2-hydroxy-2-methylheptan-4-yl) 7-O-(2,3,3-trimethylbutan-2-yl) 2-ethyl-2,4,6-trimethyl-4-[(4-methylbenzoyl)-propan-2-ylcarbamoyl]heptanedioate is sourced from PubChem (CID 134463360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).