2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid

C24H12F6N2O5 — CID 20771807

IUPAC2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc/c(=N\C(=O)C(F)(F)F)cc-2oc2cc(NC(=O)C(F)(F)F)ccc12
InChIInChI=1S/C24H12F6N2O5/c25-23(26,27)21(35)31-11-5-7-15-17(9-11)37-18-10-12(32-22(36)24(28,29)30)6-8-16(18)19(15)13-3-1-2-4-14(13)20(33)34/h1-10H,(H,31,35)(H,33,34)/b32-12+
InChIKeyOEKPDVPEOIMWQO-DPWJMMOYSA-N
MW522.36 g/mol
LogP5.39
Rot. Bonds3

About 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid

2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid (PubChem CID 20771807) has the molecular formula C24H12F6N2O5 and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
PubChem CID20771807
Molecular FormulaC24H12F6N2O5
Molecular Weight522.36 g/mol
Exact Mass522.07
IUPAC Name2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc/c(=N\C(=O)C(F)(F)F)cc-2oc2cc(NC(=O)C(F)(F)F)ccc12
InChIInChI=1S/C24H12F6N2O5/c25-23(26,27)21(35)31-11-5-7-15-17(9-11)37-18-10-12(32-22(36)24(28,29)30)6-8-16(18)19(15)13-3-1-2-4-14(13)20(33)34/h1-10H,(H,31,35)(H,33,34)/b32-12+
InChIKeyOEKPDVPEOIMWQO-DPWJMMOYSA-N
XLogP5.39
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
CID 71723069
2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
CID 71723353
3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
CID 171382465
4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 171382467
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]-6-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]iminoxanthen-9-yl]benzoic acid
CID 100948316
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid (CID 20771807) is 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc/c(=N\C(=O)C(F)(F)F)cc-2oc2cc(NC(=O)C(F)(F)F)ccc12.
What is the InChIKey of 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid?
The InChIKey is OEKPDVPEOIMWQO-DPWJMMOYSA-N. The full InChI is InChI=1S/C24H12F6N2O5/c25-23(26,27)21(35)31-11-5-7-15-17(9-11)37-18-10-12(32-22(36)24(28,29)30)6-8-16(18)19(15)13-3-1-2-4-14(13)20(33)34/h1-10H,(H,31,35)(H,33,34)/b32-12+.
What are the key properties of 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid?
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid has a molecular weight of 522.36 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 20771807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).