[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate

C103H72F9N7O15 — CID 172956828

IUPAC[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate
SMILESC/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(ON=C(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H13F6NO2.C22H15F3N2O3.C22H12N2O3.C19H15NO2.C18H17NO5/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)20(30)31-29-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;1-12(20)17(13-8-5-4-6-9-13)19-24-18(21)16-14(22-2)10-7-11-15(16)23-3/h1-13H;1-14H,(H,26,27,28);1-12H;2-13H,1H3;4-11H,1-3H3/b;;24-19+;20-14+;19-17+
InChIKeyIWBVYXPXNGWJSV-WVNCCCBCSA-N
MW1818.72 g/mol
LogP22.24
Rot. Bonds20

About [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate

[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate (PubChem CID 172956828) has the molecular formula C103H72F9N7O15 and a molecular weight of 1818.72 g/mol. Its IUPAC name is [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate
PubChem CID172956828
Molecular FormulaC103H72F9N7O15
Molecular Weight1818.72 g/mol
Exact Mass1817.49
IUPAC Name[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate
SMILESC/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(ON=C(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H13F6NO2.C22H15F3N2O3.C22H12N2O3.C19H15NO2.C18H17NO5/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)20(30)31-29-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;1-12(20)17(13-8-5-4-6-9-13)19-24-18(21)16-14(22-2)10-7-11-15(16)23-3/h1-13H;1-14H,(H,26,27,28);1-12H;2-13H,1H3;4-11H,1-3H3/b;;24-19+;20-14+;19-17+
InChIKeyIWBVYXPXNGWJSV-WVNCCCBCSA-N
XLogP22.24
TPSA298.79 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.72
LogP ≤ 522.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate;[(E)-pyridin-3-ylmethylideneamino] 2-methylpropanoate;trifluoromethanesulfonate
CID 172960397
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;[(E)-(4-fluorophenyl)methylideneamino] benzoate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] cyclohexanecarboxylate;[(E)-[phenyl(pyridin-2-yl)methylidene]amino] benzoate
CID 172980613
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;(1,3-dihydroinden-2-ylideneamino) 3-chlorobenzoate;[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino] 2-oxopropanoate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;trifluoromethanesulfonate;chloride
CID 172982593
N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzenesulfonate;[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-1,2-diphenylethylidene]amino] benzenesulfonate;(benzhydrylideneamino) 4-methylbenzenesulfonate;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-phenylethylideneamino] naphthalene-1-sulfinate;[(E)-[phenyl(pyridin-1-ium-2-yl)methylidene]amino] benzenesulfonate;trifluoromethanesulfonate
CID 172935699
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
CID 172973317
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
CID 154169462

Frequently Asked Questions

What is the IUPAC name of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate?
The IUPAC name of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate (CID 172956828) is [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate.
What is the SMILES notation for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate?
The canonical SMILES for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate is C/C(=N\OC(=O)c1cccc2ccccc12)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.N#C/C(=N\OC(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(ON=C(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate?
The InChIKey is IWBVYXPXNGWJSV-WVNCCCBCSA-N. The full InChI is InChI=1S/C22H13F6NO2.C22H15F3N2O3.C22H12N2O3.C19H15NO2.C18H17NO5/c23-21(24,25)17-11-16(12-18(13-17)22(26,27)28)20(30)31-29-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;23-22(24,25)18-13-7-12-17(14-18)19(26-20(28)15-8-3-1-4-9-15)27-30-21(29)16-10-5-2-6-11-16;23-13-19(14-7-2-1-3-8-14)24-27-22(26)18-12-6-11-17-20(18)15-9-4-5-10-16(15)21(17)25;1-14(15-8-3-2-4-9-15)20-22-19(21)18-13-7-11-16-10-5-6-12-17(16)18;1-12(20)17(13-8-5-4-6-9-13)19-24-18(21)16-14(22-2)10-7-11-15(16)23-3/h1-13H;1-14H,(H,26,27,28);1-12H;2-13H,1H3;4-11H,1-3H3/b;;24-19+;20-14+;19-17+.
What are the key properties of [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate?
[(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate has a molecular weight of 1818.72 g/mol, XLogP of 22.24, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[benzamido-[3-(trifluoromethyl)phenyl]methylidene]amino] benzoate;(benzhydrylideneamino) 3,5-bis(trifluoromethyl)benzoate;[(Z)-[cyano(phenyl)methylidene]amino] 9-oxofluorene-4-carboxylate;[(Z)-(2-oxo-1-phenylpropylidene)amino] 2,6-dimethoxybenzoate;[(E)-1-phenylethylideneamino] naphthalene-1-carboxylate is sourced from PubChem (CID 172956828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).