benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate

C53H51F3O7 — CID 123516858

IUPACbenzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate
SMILESCCCC(CC)C(=O)c1cc(CC(=O)OCCC2(C(=O)OCc3ccccc3)C(C)=CC(=O)c3ccccc32)ccc1CCCC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C53H51F3O7/c1-4-14-38(5-2)50(60)45-32-37(23-24-39(45)17-13-22-47(57)43-19-10-9-18-42(43)40-25-27-41(28-26-40)53(54,55)56)33-49(59)62-30-29-52(51(61)63-34-36-15-7-6-8-16-36)35(3)31-48(58)44-20-11-12-21-46(44)52/h6-12,15-16,18-21,23-28,31-32,38H,4-5,13-14,17,22,29-30,33-34H2,1-3H3
InChIKeyIVHSXIGFGZEVSE-UHFFFAOYSA-N
MW856.98 g/mol
LogP11.89
Rot. Bonds19

About benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate

benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate (PubChem CID 123516858) has the molecular formula C53H51F3O7 and a molecular weight of 856.98 g/mol. Its IUPAC name is benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate
PubChem CID123516858
Molecular FormulaC53H51F3O7
Molecular Weight856.98 g/mol
Exact Mass856.36
IUPAC Namebenzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate
SMILESCCCC(CC)C(=O)c1cc(CC(=O)OCCC2(C(=O)OCc3ccccc3)C(C)=CC(=O)c3ccccc32)ccc1CCCC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C53H51F3O7/c1-4-14-38(5-2)50(60)45-32-37(23-24-39(45)17-13-22-47(57)43-19-10-9-18-42(43)40-25-27-41(28-26-40)53(54,55)56)33-49(59)62-30-29-52(51(61)63-34-36-15-7-6-8-16-36)35(3)31-48(58)44-20-11-12-21-46(44)52/h6-12,15-16,18-21,23-28,31-32,38H,4-5,13-14,17,22,29-30,33-34H2,1-3H3
InChIKeyIVHSXIGFGZEVSE-UHFFFAOYSA-N
XLogP11.89
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Benzenedicarboxylic acid, 1,2-bis[[tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl] ester
CID 118320
Diisobutyl 3,9-perylenedicarboxylate
CID 75973
Dimethyl 10,10'-bis(2-anthronecarboxylate)
CID 4639370
butyl 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 13632691
trimethyl (1S,4aS)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1,6,7-tricarboxylate
CID 44362056
1-O-methyl 6-O,7-O-dipropan-2-yl (1S,4aS)-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6,7-tricarboxylate
CID 44362123
trimethyl (1S,4aS)-1,4a-dimethyl-9-oxo-8-propyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1,6,7-tricarboxylate
CID 44362170
trimethyl (1S,4aS)-8-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6,7-tricarboxylate
CID 44362175
1,2-Benzenedicarboxylic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-, 1,1',2,2'-tetraethyl ester
CID 105801
Phthalic acid tetrahydroabietyl alcohol diester
CID 118984403
[5-(Benzoyloxymethyl)phenanthren-4-yl]methyl benzoate
CID 349015
[3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] naphthalene-2-carboxylate
CID 11165899

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate?
The IUPAC name of benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate (CID 123516858) is benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate.
What is the SMILES notation for benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate?
The canonical SMILES for benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate is CCCC(CC)C(=O)c1cc(CC(=O)OCCC2(C(=O)OCc3ccccc3)C(C)=CC(=O)c3ccccc32)ccc1CCCC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate?
The InChIKey is IVHSXIGFGZEVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51F3O7/c1-4-14-38(5-2)50(60)45-32-37(23-24-39(45)17-13-22-47(57)43-19-10-9-18-42(43)40-25-27-41(28-26-40)53(54,55)56)33-49(59)62-30-29-52(51(61)63-34-36-15-7-6-8-16-36)35(3)31-48(58)44-20-11-12-21-46(44)52/h6-12,15-16,18-21,23-28,31-32,38H,4-5,13-14,17,22,29-30,33-34H2,1-3H3.
What are the key properties of benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate?
benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate has a molecular weight of 856.98 g/mol, XLogP of 11.89, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate is sourced from PubChem (CID 123516858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).