ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate

C27H30F4N2O3 — CID 129027012

IUPACethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
SMILESCCOC(=O)C[C@H](C)CCCOc1ccc(F)cc1Cn1c(C)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F4N2O3/c1-4-35-25(34)14-18(2)6-5-13-36-24-12-11-23(28)15-21(24)17-33-19(3)16-32-26(33)20-7-9-22(10-8-20)27(29,30)31/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3/t18-/m1/s1
InChIKeyHPBUQMJVWYSCQS-GOSISDBHSA-N
MW506.54 g/mol
LogP6.81
Rot. Bonds11

About ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate

ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate (PubChem CID 129027012) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate.

Molecular Properties

Compound Nameethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
PubChem CID129027012
Molecular FormulaC27H30F4N2O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Nameethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate
SMILESCCOC(=O)C[C@H](C)CCCOc1ccc(F)cc1Cn1c(C)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H30F4N2O3/c1-4-35-25(34)14-18(2)6-5-13-36-24-12-11-23(28)15-21(24)17-33-19(3)16-32-26(33)20-7-9-22(10-8-20)27(29,30)31/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3/t18-/m1/s1
InChIKeyHPBUQMJVWYSCQS-GOSISDBHSA-N
XLogP6.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate?
The IUPAC name of ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate (CID 129027012) is ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate.
What is the SMILES notation for ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate?
The canonical SMILES for ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate is CCOC(=O)C[C@H](C)CCCOc1ccc(F)cc1Cn1c(C)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate?
The InChIKey is HPBUQMJVWYSCQS-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c1-4-35-25(34)14-18(2)6-5-13-36-24-12-11-23(28)15-21(24)17-33-19(3)16-32-26(33)20-7-9-22(10-8-20)27(29,30)31/h7-12,15-16,18H,4-6,13-14,17H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate?
ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate has a molecular weight of 506.54 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-[4-fluoro-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]-3-methylhexanoate is sourced from PubChem (CID 129027012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).