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

C24H21ClN4O9 — CID 126318487

IUPACN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1OC
InChIInChI=1S/C24H21ClN4O9/c1-4-37-21-11-15(5-7-20(21)35-2)24(30)27-26-13-14-9-17(25)23(22(10-14)36-3)38-19-8-6-16(28(31)32)12-18(19)29(33)34/h5-13H,4H2,1-3H3,(H,27,30)/b26-13+
InChIKeyKNYZHEAOVXDHRM-LGJNPRDNSA-N
MW544.90 g/mol
LogP5.13
Rot. Bonds11

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

N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126318487) has the molecular formula C24H21ClN4O9 and a molecular weight of 544.90 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126318487
Molecular FormulaC24H21ClN4O9
Molecular Weight544.90 g/mol
Exact Mass544.10
IUPAC NameN-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1OC
InChIInChI=1S/C24H21ClN4O9/c1-4-37-21-11-15(5-7-20(21)35-2)24(30)27-26-13-14-9-17(25)23(22(10-14)36-3)38-19-8-6-16(28(31)32)12-18(19)29(33)34/h5-13H,4H2,1-3H3,(H,27,30)/b26-13+
InChIKeyKNYZHEAOVXDHRM-LGJNPRDNSA-N
XLogP5.13
TPSA164.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 55.13
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-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126327582
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-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
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
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
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-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137160364
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3946078
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126318487) is N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ccc1OC.
What is the InChIKey of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is KNYZHEAOVXDHRM-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21ClN4O9/c1-4-37-21-11-15(5-7-20(21)35-2)24(30)27-26-13-14-9-17(25)23(22(10-14)36-3)38-19-8-6-16(28(31)32)12-18(19)29(33)34/h5-13H,4H2,1-3H3,(H,27,30)/b26-13+.
What are the key properties of N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 544.90 g/mol, XLogP of 5.13, 11 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-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126318487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).