(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide

C18H18ClFN2O4 — CID 7703063

IUPAC(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(/C=N\O[C@H](C)C(=O)Nc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H18ClFN2O4/c1-11(18(23)22-14-6-4-13(20)5-7-14)26-21-10-12-8-15(19)17(25-3)16(9-12)24-2/h4-11H,1-3H3,(H,22,23)/b21-10-/t11-/m1/s1
InChIKeyCSPBNHIGVBFZAE-VARIZKOUSA-N
MW380.80 g/mol
LogP3.87
Rot. Bonds7

About (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide

(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide (PubChem CID 7703063) has the molecular formula C18H18ClFN2O4 and a molecular weight of 380.80 g/mol. Its IUPAC name is (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide
PubChem CID7703063
Molecular FormulaC18H18ClFN2O4
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide
SMILESCOc1cc(/C=N\O[C@H](C)C(=O)Nc2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H18ClFN2O4/c1-11(18(23)22-14-6-4-13(20)5-7-14)26-21-10-12-8-15(19)17(25-3)16(9-12)24-2/h4-11H,1-3H3,(H,22,23)/b21-10-/t11-/m1/s1
InChIKeyCSPBNHIGVBFZAE-VARIZKOUSA-N
XLogP3.87
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.87
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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(3-chlorophenyl)propanamide
CID 7702876
(2R)-N-(2-fluorophenyl)-2-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]oxypropanamide
CID 7919078
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-[(2-chlorophenyl)methyl]propanamide
CID 24511825
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
N-(3,4-dimethoxyphenyl)-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxypropanamide
CID 24511843
(2R)-N-(4-chlorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxypropanamide
CID 7700436
(2R)-2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7669354
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
N'-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8900582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide (CID 7703063) is (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide is COc1cc(/C=N\O[C@H](C)C(=O)Nc2ccc(F)cc2)cc(Cl)c1OC.
What is the InChIKey of (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide?
The InChIKey is CSPBNHIGVBFZAE-VARIZKOUSA-N. The full InChI is InChI=1S/C18H18ClFN2O4/c1-11(18(23)22-14-6-4-13(20)5-7-14)26-21-10-12-8-15(19)17(25-3)16(9-12)24-2/h4-11H,1-3H3,(H,22,23)/b21-10-/t11-/m1/s1.
What are the key properties of (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide?
(2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide has a molecular weight of 380.80 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7703063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).