ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate

C27H26N4O7 — CID 70678072

IUPACethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate
SMILESCCOC(=O)C(CC/C(C)=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O7/c1-3-37-27(32)23(28-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)16-14-19(2)29-38-25-17-15-22(30(33)34)18-24(25)31(35)36/h4-13,15,17-18,23H,3,14,16H2,1-2H3/b29-19+
InChIKeyGZORESJMLJVWJZ-VUTHCHCSSA-N
MW518.53 g/mol
LogP5.51
Rot. Bonds12

About ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate

ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate (PubChem CID 70678072) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate.

Molecular Properties

Compound Nameethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate
PubChem CID70678072
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Nameethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate
SMILESCCOC(=O)C(CC/C(C)=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N4O7/c1-3-37-27(32)23(28-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)16-14-19(2)29-38-25-17-15-22(30(33)34)18-24(25)31(35)36/h4-13,15,17-18,23H,3,14,16H2,1-2H3/b29-19+
InChIKeyGZORESJMLJVWJZ-VUTHCHCSSA-N
XLogP5.51
TPSA146.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
N-(2,4-dinitrophenoxy)-2,2-dimethyl-1-phenylpropan-1-imine
CID 2825230
ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
CID 135087037
ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
CID 56956910
(2,4-dinitrophenyl) pentanoate
CID 71404931
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
CID 54555575
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
ethyl (2R)-2-[(Z)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]pentanoate
CID 40557519
ethyl 3-(benzenesulfonyl)-3-(2,4-dinitrophenyl)propanoate
CID 134835548

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate?
The IUPAC name of ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate (CID 70678072) is ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate.
What is the SMILES notation for ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate?
The canonical SMILES for ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate is CCOC(=O)C(CC/C(C)=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate?
The InChIKey is GZORESJMLJVWJZ-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-3-37-27(32)23(28-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)16-14-19(2)29-38-25-17-15-22(30(33)34)18-24(25)31(35)36/h4-13,15,17-18,23H,3,14,16H2,1-2H3/b29-19+.
What are the key properties of ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate?
ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate has a molecular weight of 518.53 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(benzhydrylideneamino)-5-(2,4-dinitrophenoxy)iminohexanoate is sourced from PubChem (CID 70678072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).