2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid

C27H34F3NO4 — CID 142162851

IUPAC2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid
SMILESCCCC1=C2ON=C(C(F)(F)F)C2C(C)C(CCC)=C1OC(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H34F3NO4/c1-6-8-19-16(5)21-24(35-31-25(21)27(28,29)30)20(9-7-2)23(19)34-22(26(32)33)18-12-10-17(11-13-18)14-15(3)4/h10-13,15-16,21-22H,6-9,14H2,1-5H3,(H,32,33)
InChIKeyHAONMCKMDHDPCN-UHFFFAOYSA-N
MW493.57 g/mol
LogP7.35
Rot. Bonds10

About 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid

2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid (PubChem CID 142162851) has the molecular formula C27H34F3NO4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid
PubChem CID142162851
Molecular FormulaC27H34F3NO4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid
SMILESCCCC1=C2ON=C(C(F)(F)F)C2C(C)C(CCC)=C1OC(C(=O)O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H34F3NO4/c1-6-8-19-16(5)21-24(35-31-25(21)27(28,29)30)20(9-7-2)23(19)34-22(26(32)33)18-12-10-17(11-13-18)14-15(3)4/h10-13,15-16,21-22H,6-9,14H2,1-5H3,(H,32,33)
InChIKeyHAONMCKMDHDPCN-UHFFFAOYSA-N
XLogP7.35
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-(3-((E)-1-(4-Trifluoromethylbenzyloxyimino)ethyl)phenyl)-2-ethoxypropanoic Acid
CID 25115333
2-propan-2-yloxy-3-[3-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethanimidoyl]phenyl]propanoic Acid
CID 11281669
2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115331
(2R)-2-ethoxy-3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115332
(2R)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116489
(2S)-2-ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116723
2-Ethoxy-3-[3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116724
3-[3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 57719527
3-[3-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 57719816
3-[3-[(E)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 57719966
3-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 90910067
3-[3-[C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 91175022

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid (CID 142162851) is 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid is CCCC1=C2ON=C(C(F)(F)F)C2C(C)C(CCC)=C1OC(C(=O)O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid?
The InChIKey is HAONMCKMDHDPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO4/c1-6-8-19-16(5)21-24(35-31-25(21)27(28,29)30)20(9-7-2)23(19)34-22(26(32)33)18-12-10-17(11-13-18)14-15(3)4/h10-13,15-16,21-22H,6-9,14H2,1-5H3,(H,32,33).
What are the key properties of 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid?
2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid has a molecular weight of 493.57 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5,7-dipropyl-3-(trifluoromethyl)-3a,4-dihydro-1,2-benzoxazol-6-yl]oxy]-2-[4-(2-methylpropyl)phenyl]acetic acid is sourced from PubChem (CID 142162851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).