4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol

C26H22ClF4N3O6 — CID 144574776

IUPAC4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
SMILESCO.[H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(NC(=O)OCC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C25H18ClF4N3O5.CH4O/c1-2-38-24(37)32-13-7-9-15(21(31)14-8-6-12(23(35)36)10-18(14)27)19(11-13)33-22(34)20-16(25(28,29)30)4-3-5-17(20)26;1-2/h3-11,31H,2H2,1H3,(H,32,37)(H,33,34)(H,35,36);2H,1H3/b31-21+;
InChIKeyQOAIYYOURAROCJ-GEQVRVAYSA-N
MW583.92 g/mol
LogP6.04
Rot. Bonds7

About 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol

4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol (PubChem CID 144574776) has the molecular formula C26H22ClF4N3O6 and a molecular weight of 583.92 g/mol. Its IUPAC name is 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol.

Molecular Properties

Compound Name4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
PubChem CID144574776
Molecular FormulaC26H22ClF4N3O6
Molecular Weight583.92 g/mol
Exact Mass583.11
IUPAC Name4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
SMILESCO.[H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(NC(=O)OCC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C25H18ClF4N3O5.CH4O/c1-2-38-24(37)32-13-7-9-15(21(31)14-8-6-12(23(35)36)10-18(14)27)19(11-13)33-22(34)20-16(25(28,29)30)4-3-5-17(20)26;1-2/h3-11,31H,2H2,1H3,(H,32,37)(H,33,34)(H,35,36);2H,1H3/b31-21+;
InChIKeyQOAIYYOURAROCJ-GEQVRVAYSA-N
XLogP6.04
TPSA148.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.92
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
CID 144572402
4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
CID 144574781
N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
CID 144572390
ethyl 4-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoate
CID 44577383
ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56629235
2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518
4-[5-methyl-3-[[2-(trifluoromethyl)benzoyl]amino]thiophene-2-carboximidoyl]benzoic acid
CID 137093530
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]benzoate
CID 2394461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol?
The IUPAC name of 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol (CID 144574776) is 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol.
What is the SMILES notation for 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol?
The canonical SMILES for 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol is CO.[H]/N=C(\c1ccc(C(=O)O)cc1F)c1ccc(NC(=O)OCC)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol?
The InChIKey is QOAIYYOURAROCJ-GEQVRVAYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O5.CH4O/c1-2-38-24(37)32-13-7-9-15(21(31)14-8-6-12(23(35)36)10-18(14)27)19(11-13)33-22(34)20-16(25(28,29)30)4-3-5-17(20)26;1-2/h3-11,31H,2H2,1H3,(H,32,37)(H,33,34)(H,35,36);2H,1H3/b31-21+;.
What are the key properties of 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol?
4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol has a molecular weight of 583.92 g/mol, XLogP of 6.04, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol is sourced from PubChem (CID 144574776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).