4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid

C34H26F6N2O6 — CID 171073816

IUPAC4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)c2cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)ccc2O3)cc1C(F)(F)F
InChIInChI=1S/C34H26F6N2O6/c35-33(36,37)25-15-19(1-5-23(25)31(43)44)21-3-7-29-27(17-21)42(10-9-41-11-13-47-14-12-41)28-18-22(4-8-30(28)48-29)20-2-6-24(32(45)46)26(16-20)34(38,39)40/h1-8,15-18H,9-14H2,(H,43,44)(H,45,46)
InChIKeyVMEFOIGELUNOMT-UHFFFAOYSA-N
MW672.58 g/mol
LogP8.03
Rot. Bonds7

About 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid

4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 171073816) has the molecular formula C34H26F6N2O6 and a molecular weight of 672.58 g/mol. Its IUPAC name is 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID171073816
Molecular FormulaC34H26F6N2O6
Molecular Weight672.58 g/mol
Exact Mass672.17
IUPAC Name4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)c2cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)ccc2O3)cc1C(F)(F)F
InChIInChI=1S/C34H26F6N2O6/c35-33(36,37)25-15-19(1-5-23(25)31(43)44)21-3-7-29-27(17-21)42(10-9-41-11-13-47-14-12-41)28-18-22(4-8-30(28)48-29)20-2-6-24(32(45)46)26(16-20)34(38,39)40/h1-8,15-18H,9-14H2,(H,43,44)(H,45,46)
InChIKeyVMEFOIGELUNOMT-UHFFFAOYSA-N
XLogP8.03
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-[8-[4-hydroxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)phenol
CID 174288599
4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 171073620
2,8-bis(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073548
2,8-bis(3-methyl-2H-indazol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073745
2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate
CID 177251588
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-(2-morpholin-4-ylethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154304142
6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421
N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 10091411
7-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)-3,4-dihydroquinolin-2-one
CID 175346345

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid (CID 171073816) is 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)c2cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)ccc2O3)cc1C(F)(F)F.
What is the InChIKey of 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is VMEFOIGELUNOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6N2O6/c35-33(36,37)25-15-19(1-5-23(25)31(43)44)21-3-7-29-27(17-21)42(10-9-41-11-13-47-14-12-41)28-18-22(4-8-30(28)48-29)20-2-6-24(32(45)46)26(16-20)34(38,39)40/h1-8,15-18H,9-14H2,(H,43,44)(H,45,46).
What are the key properties of 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid?
4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 672.58 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171073816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).