N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

C25H23ClFN3O5 — CID 19660161

IUPACN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C25H23ClFN3O5/c1-3-34-23-12-16(4-11-22(23)35-15-17-5-6-18(27)13-21(17)26)14-28-30-25(32)24(31)29-19-7-9-20(33-2)10-8-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyFRNZRUFXBLADEB-CCVNUDIWSA-N
MW499.93 g/mol
LogP4.55
Rot. Bonds9

About N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 19660161) has the molecular formula C25H23ClFN3O5 and a molecular weight of 499.93 g/mol. Its IUPAC name is N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
PubChem CID19660161
Molecular FormulaC25H23ClFN3O5
Molecular Weight499.93 g/mol
Exact Mass499.13
IUPAC NameN'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C25H23ClFN3O5/c1-3-34-23-12-16(4-11-22(23)35-15-17-5-6-18(27)13-21(17)26)14-28-30-25(32)24(31)29-19-7-9-20(33-2)10-8-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyFRNZRUFXBLADEB-CCVNUDIWSA-N
XLogP4.55
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 19661177
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4094540
N'-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N-(3-chloro-4-fluorophenyl)-N'-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 19658767
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 19660335
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5221192
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 4088877
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N'-[(E)-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19659029
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 3523972

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The IUPAC name of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 19660161) is N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The InChIKey is FRNZRUFXBLADEB-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23ClFN3O5/c1-3-34-23-12-16(4-11-22(23)35-15-17-5-6-18(27)13-21(17)26)14-28-30-25(32)24(31)29-19-7-9-20(33-2)10-8-19/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 499.93 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 19660161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).