[(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

C88H75F4N7O14 — CID 172980613

IUPAC[(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
SMILESC/C(=N\OC(=O)C1CCCCC1)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H15F3N2O3.C19H14N2O2.C18H17NO5.C15H19NO2.C14H10FNO2/c23-22(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;22-19(16-11-5-2-6-12-16)23-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;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;1-12(13-8-4-2-5-9-13)16-18-15(17)14-10-6-3-7-11-14;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12/h1-14H,(H,26,27,28);1-14H;4-11H,1-3H3;2,4-5,8-9,14H,3,6-7,10-11H2,1H3;1-10H/b;21-18+;19-17+;16-12+;16-10+
InChIKeyLHQASFANAJIFPZ-YUDRQLPPSA-N
MW1530.59 g/mol
LogP17.75
Rot. Bonds20

About [(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

[(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 (PubChem CID 172980613) has the molecular formula C88H75F4N7O14 and a molecular weight of 1530.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172980613
Molecular FormulaC88H75F4N7O14
Molecular Weight1530.59 g/mol
Exact Mass1529.53
IUPAC Name[(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
SMILESC/C(=N\OC(=O)C1CCCCC1)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H15F3N2O3.C19H14N2O2.C18H17NO5.C15H19NO2.C14H10FNO2/c23-22(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;22-19(16-11-5-2-6-12-16)23-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;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;1-12(13-8-4-2-5-9-13)16-18-15(17)14-10-6-3-7-11-14;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12/h1-14H,(H,26,27,28);1-14H;4-11H,1-3H3;2,4-5,8-9,14H,3,6-7,10-11H2,1H3;1-10H/b;21-18+;19-17+;16-12+;16-10+
InChIKeyLHQASFANAJIFPZ-YUDRQLPPSA-N
XLogP17.75
TPSA270.82 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.59
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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;(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
[(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
[(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
N-[2-(cyclohexylamino)-1-(2-methoxyphenyl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69000569
N-(dipyridin-2-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 162738459
3-methoxy-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 840468
5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
3-fluoro-N-(1-pyridin-2-ylethylideneamino)benzamide
CID 4180611
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126246937
N-(2-methoxyphenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 8873512
2,6-dimethoxy-N-[[[3-(trifluoromethyl)benzoyl]amino]carbamothioyl]benzamide
CID 154169462
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=N\OC(=O)C1CCCCC1)c1ccccc1.COc1cccc(OC)c1C(=O)O/N=C(\C(C)=O)c1ccccc1.O=C(N/C(=N\OC(=O)c1ccccc1)c1cccc(C(F)(F)F)c1)c1ccccc1.O=C(O/N=C(\c1ccccc1)c1ccccn1)c1ccccc1.O=C(O/N=C/c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is LHQASFANAJIFPZ-YUDRQLPPSA-N. The full InChI is InChI=1S/C22H15F3N2O3.C19H14N2O2.C18H17NO5.C15H19NO2.C14H10FNO2/c23-22(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;22-19(16-11-5-2-6-12-16)23-21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;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;1-12(13-8-4-2-5-9-13)16-18-15(17)14-10-6-3-7-11-14;15-13-8-6-11(7-9-13)10-16-18-14(17)12-4-2-1-3-5-12/h1-14H,(H,26,27,28);1-14H;4-11H,1-3H3;2,4-5,8-9,14H,3,6-7,10-11H2,1H3;1-10H/b;21-18+;19-17+;16-12+;16-10+.
What are the key properties of [(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?
[(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 has a molecular weight of 1530.59 g/mol, XLogP of 17.75, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172980613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).