N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C24H20Br2N4O8 — CID 126339251

IUPACN-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1OC
InChIInChI=1S/C24H20Br2N4O8/c1-3-8-37-21-6-4-15(11-22(21)36-2)24(31)28-27-13-14-9-17(25)23(18(26)10-14)38-20-7-5-16(29(32)33)12-19(20)30(34)35/h4-7,9-13H,3,8H2,1-2H3,(H,28,31)/b27-13+
InChIKeyITPKDWBJKFLZLO-UVHMKAGCSA-N
MW652.25 g/mol
LogP6.38
Rot. Bonds11

About N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126339251) has the molecular formula C24H20Br2N4O8 and a molecular weight of 652.25 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126339251
Molecular FormulaC24H20Br2N4O8
Molecular Weight652.25 g/mol
Exact Mass649.96
IUPAC NameN-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1OC
InChIInChI=1S/C24H20Br2N4O8/c1-3-8-37-21-6-4-15(11-22(21)36-2)24(31)28-27-13-14-9-17(25)23(18(26)10-14)38-20-7-5-16(29(32)33)12-19(20)30(34)35/h4-7,9-13H,3,8H2,1-2H3,(H,28,31)/b27-13+
InChIKeyITPKDWBJKFLZLO-UVHMKAGCSA-N
XLogP6.38
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.25
LogP ≤ 56.38
H-Bond Donors ≤ 51
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

N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126320899
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318487
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 137160405
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320693

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126339251) is N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is ITPKDWBJKFLZLO-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20Br2N4O8/c1-3-8-37-21-6-4-15(11-22(21)36-2)24(31)28-27-13-14-9-17(25)23(18(26)10-14)38-20-7-5-16(29(32)33)12-19(20)30(34)35/h4-7,9-13H,3,8H2,1-2H3,(H,28,31)/b27-13+.
What are the key properties of N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 652.25 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126339251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).