methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

C28H22F10O2 — CID 59004790

IUPACmethyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H22F10O2/c1-14(2)4-24(25(39)40-3)19-6-15(17-8-20(26(30,31)32)12-21(9-17)27(33,34)35)5-16(7-19)18-10-22(28(36,37)38)13-23(29)11-18/h5-14,24H,4H2,1-3H3
InChIKeyVREVIHXIZOEZCL-UHFFFAOYSA-N
MW580.46 g/mol
LogP9.52
Rot. Bonds6

About methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (PubChem CID 59004790) has the molecular formula C28H22F10O2 and a molecular weight of 580.46 g/mol. Its IUPAC name is methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
PubChem CID59004790
Molecular FormulaC28H22F10O2
Molecular Weight580.46 g/mol
Exact Mass580.15
IUPAC Namemethyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H22F10O2/c1-14(2)4-24(25(39)40-3)19-6-15(17-8-20(26(30,31)32)12-21(9-17)27(33,34)35)5-16(7-19)18-10-22(28(36,37)38)13-23(29)11-18/h5-14,24H,4H2,1-3H3
InChIKeyVREVIHXIZOEZCL-UHFFFAOYSA-N
XLogP9.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate
CID 59004736
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 76587707
(3R)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-3-[3-(3,5-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;(3S)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one;(3R)-5-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 158391203
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
CID 59004802
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
5-methyl-3-[3-[4-(trifluoromethyl)phenyl]-5-(3,4,5-trifluorophenyl)phenyl]hexan-2-one
CID 59004784
[2-[3-(3,5-difluorobenzoyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]oxidanium
CID 163515350
3-[3-(2,4-difluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004740

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (CID 59004790) is methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is COC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The InChIKey is VREVIHXIZOEZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F10O2/c1-14(2)4-24(25(39)40-3)19-6-15(17-8-20(26(30,31)32)12-21(9-17)27(33,34)35)5-16(7-19)18-10-22(28(36,37)38)13-23(29)11-18/h5-14,24H,4H2,1-3H3.
What are the key properties of methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate has a molecular weight of 580.46 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is sourced from PubChem (CID 59004790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).