(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C28H27Cl2N3O4 — CID 126269211

IUPAC(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2N3O4/c1-3-36-26-13-19(7-11-25(26)37-17-20-6-10-23(29)24(30)12-20)15-31-32-28(35)21-14-27(34)33(16-21)22-8-4-18(2)5-9-22/h4-13,15,21H,3,14,16-17H2,1-2H3,(H,32,35)/b31-15+/t21-/m1/s1
InChIKeyKANYXMUOKLNFCF-NZBVYFIMSA-N
MW540.45 g/mol
LogP5.78
Rot. Bonds9

About (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126269211) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126269211
Molecular FormulaC28H27Cl2N3O4
Molecular Weight540.45 g/mol
Exact Mass539.14
IUPAC Name(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H27Cl2N3O4/c1-3-36-26-13-19(7-11-25(26)37-17-20-6-10-23(29)24(30)12-20)15-31-32-28(35)21-14-27(34)33(16-21)22-8-4-18(2)5-9-22/h4-13,15,21H,3,14,16-17H2,1-2H3,(H,32,35)/b31-15+/t21-/m1/s1
InChIKeyKANYXMUOKLNFCF-NZBVYFIMSA-N
XLogP5.78
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.78
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

(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126279701
(3S)-N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126268061
(3R)-1-(4-fluorophenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126277703
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265368
(3S)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126258840
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
(3R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262377
(3S)-1-(3,4-dimethylphenyl)-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265775
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126267755
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126260914
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 126269211) is (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1cc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KANYXMUOKLNFCF-NZBVYFIMSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4/c1-3-36-26-13-19(7-11-25(26)37-17-20-6-10-23(29)24(30)12-20)15-31-32-28(35)21-14-27(34)33(16-21)22-8-4-18(2)5-9-22/h4-13,15,21H,3,14,16-17H2,1-2H3,(H,32,35)/b31-15+/t21-/m1/s1.
What are the key properties of (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 540.45 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126269211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).