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

C24H21Br2FN2O4 — CID 126307522

IUPACN-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1OC
InChIInChI=1S/C24H21Br2FN2O4/c1-3-32-21-9-8-15(11-22(21)31-2)24(30)29-28-13-17-10-18(25)12-19(26)23(17)33-14-16-6-4-5-7-20(16)27/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13+
InChIKeyFDYSFMYTWBXWKY-XODNFHPESA-N
MW580.25 g/mol
LogP6.10
Rot. Bonds9

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

N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126307522) has the molecular formula C24H21Br2FN2O4 and a molecular weight of 580.25 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID126307522
Molecular FormulaC24H21Br2FN2O4
Molecular Weight580.25 g/mol
Exact Mass577.99
IUPAC NameN-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1OC
InChIInChI=1S/C24H21Br2FN2O4/c1-3-32-21-9-8-15(11-22(21)31-2)24(30)29-28-13-17-10-18(25)12-19(26)23(17)33-14-16-6-4-5-7-20(16)27/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13+
InChIKeyFDYSFMYTWBXWKY-XODNFHPESA-N
XLogP6.10
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.25
LogP ≤ 56.10
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-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316476
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126334236
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322864
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
3-ethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126326419
N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316627
3-ethoxy-N-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126322808

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126307522) is N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2F)cc1OC.
What is the InChIKey of N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is FDYSFMYTWBXWKY-XODNFHPESA-N. The full InChI is InChI=1S/C24H21Br2FN2O4/c1-3-32-21-9-8-15(11-22(21)31-2)24(30)29-28-13-17-10-18(25)12-19(26)23(17)33-14-16-6-4-5-7-20(16)27/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13+.
What are the key properties of N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 580.25 g/mol, XLogP of 6.10, 9 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-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126307522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).