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

C25H23Cl2FN2O4 — CID 126322792

IUPACN-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C25H23Cl2FN2O4/c1-3-10-33-22-9-6-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-4-7-19(28)8-5-16/h4-9,11-14H,3,10,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyLTQFLTMLQJZDLN-IPPBACCNSA-N
MW505.37 g/mol
LogP6.27
Rot. Bonds10

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

N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126322792) has the molecular formula C25H23Cl2FN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126322792
Molecular FormulaC25H23Cl2FN2O4
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC NameN-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C25H23Cl2FN2O4/c1-3-10-33-22-9-6-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-4-7-19(28)8-5-16/h4-9,11-14H,3,10,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyLTQFLTMLQJZDLN-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-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338900
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322864
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126322792) is N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)cc1OC.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is LTQFLTMLQJZDLN-IPPBACCNSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O4/c1-3-10-33-22-9-6-18(13-23(22)32-2)25(31)30-29-14-17-11-20(26)24(21(27)12-17)34-15-16-4-7-19(28)8-5-16/h4-9,11-14H,3,10,15H2,1-2H3,(H,30,31)/b29-14+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide 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-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126322792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).