ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

C38H35F3O4 — CID 59150726

IUPACethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C38H35F3O4/c1-2-45-36(44)37(27-12-4-3-5-13-27)25-24-32(30-15-8-9-17-33(30)37)35(43)19-11-10-18-34(42)31-16-7-6-14-29(31)26-20-22-28(23-21-26)38(39,40)41/h3-9,12-17,20-23,32H,2,10-11,18-19,24-25H2,1H3/t32-,37-/m0/s1
InChIKeyLZRZCZQIXQOQLP-OCZFFWILSA-N
MW612.69 g/mol
LogP9.11
Rot. Bonds11

About ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 59150726) has the molecular formula C38H35F3O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID59150726
Molecular FormulaC38H35F3O4
Molecular Weight612.69 g/mol
Exact Mass612.25
IUPAC Nameethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C38H35F3O4/c1-2-45-36(44)37(27-12-4-3-5-13-27)25-24-32(30-15-8-9-17-33(30)37)35(43)19-11-10-18-34(42)31-16-7-6-14-29(31)26-20-22-28(23-21-26)38(39,40)41/h3-9,12-17,20-23,32H,2,10-11,18-19,24-25H2,1H3/t32-,37-/m0/s1
InChIKeyLZRZCZQIXQOQLP-OCZFFWILSA-N
XLogP9.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diisobutyl 3,9-perylenedicarboxylate
CID 75973
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10669821
methyl (1S,4aR,5S)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458342
methyl (1S,4aR,5S)-1,4a-dimethyl-5-[2-(6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458362
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 90675893
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-benzoylphenyl)acetate
CID 9496967
methyl (1S,4aR,5S)-5-[2-(9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458391
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 44568445
methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate
CID 118737118
benzyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2-(trifluoromethyl)-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
CID 137637331
(11-Octadecanoyloxy-3,10-dioxoperylen-2-yl) octadecanoate
CID 15933450
methyl (1R,4aS,5R,8aS)-5-[2-[7-[2-[(1S,4aR,5S,8aR)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-9,10-dioxoanthracen-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44436749

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 59150726) is ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@]1(c2ccccc2)CC[C@H](C(=O)CCCCC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is LZRZCZQIXQOQLP-OCZFFWILSA-N. The full InChI is InChI=1S/C38H35F3O4/c1-2-45-36(44)37(27-12-4-3-5-13-27)25-24-32(30-15-8-9-17-33(30)37)35(43)19-11-10-18-34(42)31-16-7-6-14-29(31)26-20-22-28(23-21-26)38(39,40)41/h3-9,12-17,20-23,32H,2,10-11,18-19,24-25H2,1H3/t32-,37-/m0/s1.
What are the key properties of ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-[6-oxo-6-[2-[4-(trifluoromethyl)phenyl]phenyl]hexanoyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 59150726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).