N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

C25H23ClN4O9 — CID 126319671

IUPACN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1OC
InChIInChI=1S/C25H23ClN4O9/c1-4-37-21-8-6-16(12-22(21)36-3)25(31)28-27-14-15-10-18(26)24(23(11-15)38-5-2)39-20-9-7-17(29(32)33)13-19(20)30(34)35/h6-14H,4-5H2,1-3H3,(H,28,31)/b27-14+
InChIKeyBYHNBBTWPLYGNH-MZJWZYIUSA-N
MW558.93 g/mol
LogP5.52
Rot. Bonds12

About N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126319671) has the molecular formula C25H23ClN4O9 and a molecular weight of 558.93 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID126319671
Molecular FormulaC25H23ClN4O9
Molecular Weight558.93 g/mol
Exact Mass558.12
IUPAC NameN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1OC
InChIInChI=1S/C25H23ClN4O9/c1-4-37-21-8-6-16(12-22(21)36-3)25(31)28-27-14-15-10-18(26)24(23(11-15)38-5-2)39-20-9-7-17(29(32)33)13-19(20)30(34)35/h6-14H,4-5H2,1-3H3,(H,28,31)/b27-14+
InChIKeyBYHNBBTWPLYGNH-MZJWZYIUSA-N
XLogP5.52
TPSA164.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318487
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126327582
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126339251
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126332267
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3946078
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126319671) is N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is BYHNBBTWPLYGNH-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H23ClN4O9/c1-4-37-21-8-6-16(12-22(21)36-3)25(31)28-27-14-15-10-18(26)24(23(11-15)38-5-2)39-20-9-7-17(29(32)33)13-19(20)30(34)35/h6-14H,4-5H2,1-3H3,(H,28,31)/b27-14+.
What are the key properties of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 558.93 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126319671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).