N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

C25H23Cl2FN2O4 — CID 126315930

IUPACN-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1OCC
InChIInChI=1S/C25H23Cl2FN2O4/c1-3-32-22-9-8-18(13-23(22)33-4-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-6-5-7-19(28)10-16/h5-14H,3-4,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyMGIRLFBGVSJTJR-IPPBACCNSA-N
MW505.37 g/mol
LogP6.27
Rot. Bonds10

About N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide

N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (PubChem CID 126315930) has the molecular formula C25H23Cl2FN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
PubChem CID126315930
Molecular FormulaC25H23Cl2FN2O4
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC NameN-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1OCC
InChIInChI=1S/C25H23Cl2FN2O4/c1-3-32-22-9-8-18(13-23(22)33-4-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-6-5-7-19(28)10-16/h5-14H,3-4,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyMGIRLFBGVSJTJR-IPPBACCNSA-N
XLogP6.27
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
N'-[(Z)-[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8930005
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-fluorobenzamide
CID 795240
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide (CID 126315930) is N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
The InChIKey is MGIRLFBGVSJTJR-IPPBACCNSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O4/c1-3-32-22-9-8-18(13-23(22)33-4-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-6-5-7-19(28)10-16/h5-14H,3-4,15H2,1-2H3,(H,30,31)/b29-14+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide?
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide has a molecular weight of 505.37 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide is sourced from PubChem (CID 126315930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).