3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid

C28H24F3NO5 — CID 130245867

IUPAC3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)ccc2O1
InChIInChI=1S/C28H24F3NO5/c1-26(2)12-11-16-13-18(7-10-23(16)37-26)27(3)21-15-20(36-28(29,30)31)8-9-22(21)32(25(27)35)19-6-4-5-17(14-19)24(33)34/h4-10,13-15H,11-12H2,1-3H3,(H,33,34)
InChIKeySAGANHQVMGVCAJ-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.37
Rot. Bonds4

About 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid

3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid (PubChem CID 130245867) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
PubChem CID130245867
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid
SMILESCC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)ccc2O1
InChIInChI=1S/C28H24F3NO5/c1-26(2)12-11-16-13-18(7-10-23(16)37-26)27(3)21-15-20(36-28(29,30)31)8-9-22(21)32(25(27)35)19-6-4-5-17(14-19)24(33)34/h4-10,13-15H,11-12H2,1-3H3,(H,33,34)
InChIKeySAGANHQVMGVCAJ-UHFFFAOYSA-N
XLogP6.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid (CID 130245867) is 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid is CC1(C)CCc2cc(C3(C)C(=O)N(c4cccc(C(=O)O)c4)c4ccc(OC(F)(F)F)cc43)ccc2O1.
What is the InChIKey of 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid?
The InChIKey is SAGANHQVMGVCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-26(2)12-11-16-13-18(7-10-23(16)37-26)27(3)21-15-20(36-28(29,30)31)8-9-22(21)32(25(27)35)19-6-4-5-17(14-19)24(33)34/h4-10,13-15H,11-12H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid?
3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid has a molecular weight of 511.50 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-methyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]benzoic acid is sourced from PubChem (CID 130245867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).