2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate

C56H59F3O7 — CID 123407510

IUPAC2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
SMILESCCCC(CC)C(=O)c1cc(CC(=O)OCC2(C(=O)OCCc3ccccc3)c3ccccc3C(=O)C(C)C2CC)ccc1CCCC(=O)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C56H59F3O7/c1-6-16-40(7-2)53(63)46-33-39(25-26-41(46)20-15-24-49(60)45-22-14-17-36(4)51(45)42-27-29-43(30-28-42)56(57,58)59)34-50(61)66-35-55(54(64)65-32-31-38-18-10-9-11-19-38)47(8-3)37(5)52(62)44-21-12-13-23-48(44)55/h9-14,17-19,21-23,25-30,33,37,40,47H,6-8,15-16,20,24,31-32,34-35H2,1-5H3
InChIKeyRFPNJHNRXQUOMJ-UHFFFAOYSA-N
MW901.07 g/mol
LogP12.56
Rot. Bonds20

About 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate

2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate (PubChem CID 123407510) has the molecular formula C56H59F3O7 and a molecular weight of 901.07 g/mol. Its IUPAC name is 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
PubChem CID123407510
Molecular FormulaC56H59F3O7
Molecular Weight901.07 g/mol
Exact Mass900.42
IUPAC Name2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate
SMILESCCCC(CC)C(=O)c1cc(CC(=O)OCC2(C(=O)OCCc3ccccc3)c3ccccc3C(=O)C(C)C2CC)ccc1CCCC(=O)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C56H59F3O7/c1-6-16-40(7-2)53(63)46-33-39(25-26-41(46)20-15-24-49(60)45-22-14-17-36(4)51(45)42-27-29-43(30-28-42)56(57,58)59)34-50(61)66-35-55(54(64)65-32-31-38-18-10-9-11-19-38)47(8-3)37(5)52(62)44-21-12-13-23-48(44)55/h9-14,17-19,21-23,25-30,33,37,40,47H,6-8,15-16,20,24,31-32,34-35H2,1-5H3
InChIKeyRFPNJHNRXQUOMJ-UHFFFAOYSA-N
XLogP12.56
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate?
The IUPAC name of 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate (CID 123407510) is 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate?
The canonical SMILES for 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate is CCCC(CC)C(=O)c1cc(CC(=O)OCC2(C(=O)OCCc3ccccc3)c3ccccc3C(=O)C(C)C2CC)ccc1CCCC(=O)c1cccc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate?
The InChIKey is RFPNJHNRXQUOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59F3O7/c1-6-16-40(7-2)53(63)46-33-39(25-26-41(46)20-15-24-49(60)45-22-14-17-36(4)51(45)42-27-29-43(30-28-42)56(57,58)59)34-50(61)66-35-55(54(64)65-32-31-38-18-10-9-11-19-38)47(8-3)37(5)52(62)44-21-12-13-23-48(44)55/h9-14,17-19,21-23,25-30,33,37,40,47H,6-8,15-16,20,24,31-32,34-35H2,1-5H3.
What are the key properties of 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate?
2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate has a molecular weight of 901.07 g/mol, XLogP of 12.56, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-ethyl-1-[[2-[3-(2-ethylpentanoyl)-4-[4-[3-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]-4-oxobutyl]phenyl]acetyl]oxymethyl]-3-methyl-4-oxo-2,3-dihydronaphthalene-1-carboxylate is sourced from PubChem (CID 123407510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).