N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C31H25BrF3N3O7 — CID 126334058

IUPACN-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H25BrF3N3O7/c1-3-43-27-15-21(9-11-26(27)44-18-19-7-5-4-6-8-19)30(39)37-36-17-20-13-23(32)29(28(14-20)42-2)45-25-12-10-22(31(33,34)35)16-24(25)38(40)41/h4-17H,3,18H2,1-2H3,(H,37,39)/b36-17+
InChIKeyXYPDZRMIRAVLIR-KULFSUQXSA-N
MW688.45 g/mol
LogP7.92
Rot. Bonds12

About N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126334058) has the molecular formula C31H25BrF3N3O7 and a molecular weight of 688.45 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126334058
Molecular FormulaC31H25BrF3N3O7
Molecular Weight688.45 g/mol
Exact Mass687.08
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H25BrF3N3O7/c1-3-43-27-15-21(9-11-26(27)44-18-19-7-5-4-6-8-19)30(39)37-36-17-20-13-23(32)29(28(14-20)42-2)45-25-12-10-22(31(33,34)35)16-24(25)38(40)41/h4-17H,3,18H2,1-2H3,(H,37,39)/b36-17+
InChIKeyXYPDZRMIRAVLIR-KULFSUQXSA-N
XLogP7.92
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.45
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330033
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126320899
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
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126334058) is N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is XYPDZRMIRAVLIR-KULFSUQXSA-N. The full InChI is InChI=1S/C31H25BrF3N3O7/c1-3-43-27-15-21(9-11-26(27)44-18-19-7-5-4-6-8-19)30(39)37-36-17-20-13-23(32)29(28(14-20)42-2)45-25-12-10-22(31(33,34)35)16-24(25)38(40)41/h4-17H,3,18H2,1-2H3,(H,37,39)/b36-17+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 688.45 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126334058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).