2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C28H24F3NO5 — CID 67992458

IUPAC2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2cc(OCc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)37-21-9-7-20(8-10-21)32-15-25-19(5-2-6-24(25)27(32)35)16-36-22-11-12-23-17(13-22)3-1-4-18(23)14-26(33)34/h2,5-13,18H,1,3-4,14-16H2,(H,33,34)
InChIKeyKSZAFLBRKLRXDZ-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.22
Rot. Bonds7

About 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 67992458) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID67992458
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2cc(OCc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C28H24F3NO5/c29-28(30,31)37-21-9-7-20(8-10-21)32-15-25-19(5-2-6-24(25)27(32)35)16-36-22-11-12-23-17(13-22)3-1-4-18(23)14-26(33)34/h2,5-13,18H,1,3-4,14-16H2,(H,33,34)
InChIKeyKSZAFLBRKLRXDZ-UHFFFAOYSA-N
XLogP6.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 67992458) is 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)CC1CCCc2cc(OCc3cccc4c3CN(c3ccc(OC(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is KSZAFLBRKLRXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c29-28(30,31)37-21-9-7-20(8-10-21)32-15-25-19(5-2-6-24(25)27(32)35)16-36-22-11-12-23-17(13-22)3-1-4-18(23)14-26(33)34/h2,5-13,18H,1,3-4,14-16H2,(H,33,34).
What are the key properties of 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 511.50 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-oxo-2-[4-(trifluoromethoxy)phenyl]-3H-isoindol-4-yl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 67992458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).