N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C25H21Br2FN2O4 — CID 126316719

IUPACN-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1OC
InChIInChI=1S/C25H21Br2FN2O4/c1-3-9-33-22-8-7-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-5-4-6-19(28)10-16/h3-8,10-14H,1,9,15H2,2H3,(H,30,31)/b29-14+
InChIKeyAXMLKKKQYBTHDG-IPPBACCNSA-N
MW592.26 g/mol
LogP6.27
Rot. Bonds10

About N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126316719) has the molecular formula C25H21Br2FN2O4 and a molecular weight of 592.26 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
PubChem CID126316719
Molecular FormulaC25H21Br2FN2O4
Molecular Weight592.26 g/mol
Exact Mass589.99
IUPAC NameN-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1OC
InChIInChI=1S/C25H21Br2FN2O4/c1-3-9-33-22-8-7-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-5-4-6-19(28)10-16/h3-8,10-14H,1,9,15H2,2H3,(H,30,31)/b29-14+
InChIKeyAXMLKKKQYBTHDG-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 ≤ 500592.26
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
N-[(E)-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331175
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315930
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126316719) is N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1OC.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
The InChIKey is AXMLKKKQYBTHDG-IPPBACCNSA-N. The full InChI is InChI=1S/C25H21Br2FN2O4/c1-3-9-33-22-8-7-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-5-4-6-19(28)10-16/h3-8,10-14H,1,9,15H2,2H3,(H,30,31)/b29-14+.
What are the key properties of N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 592.26 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-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126316719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).