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

C24H22ClFN2O4 — CID 126326004

IUPACN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)ccc1OC
InChIInChI=1S/C24H22ClFN2O4/c1-3-31-23-13-17(6-10-22(23)30-2)24(29)28-27-14-18-12-19(25)7-11-21(18)32-15-16-4-8-20(26)9-5-16/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyMRZSBWQDXWXBOT-MZJWZYIUSA-N
MW456.90 g/mol
LogP5.23
Rot. Bonds9

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

N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126326004) has the molecular formula C24H22ClFN2O4 and a molecular weight of 456.90 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126326004
Molecular FormulaC24H22ClFN2O4
Molecular Weight456.90 g/mol
Exact Mass456.13
IUPAC NameN-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)ccc1OC
InChIInChI=1S/C24H22ClFN2O4/c1-3-31-23-13-17(6-10-22(23)30-2)24(29)28-27-14-18-12-19(25)7-11-21(18)32-15-16-4-8-20(26)9-5-16/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+
InChIKeyMRZSBWQDXWXBOT-MZJWZYIUSA-N
XLogP5.23
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 55.23
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)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331818
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324453
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
3-ethoxy-4-methoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 126322287
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 126110168
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126326004) is N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc(F)cc2)ccc1OC.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is MRZSBWQDXWXBOT-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H22ClFN2O4/c1-3-31-23-13-17(6-10-22(23)30-2)24(29)28-27-14-18-12-19(25)7-11-21(18)32-15-16-4-8-20(26)9-5-16/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 456.90 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126326004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).