(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

C27H25Cl2N3O4 — CID 126259756

IUPAC(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O4/c1-2-35-25-13-18(7-12-24(25)36-17-19-5-3-4-6-23(19)29)15-30-31-27(34)20-14-26(33)32(16-20)22-10-8-21(28)9-11-22/h3-13,15,20H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t20-/m1/s1
InChIKeyXEDPLBSOWCZMHG-ZSNODQNZSA-N
MW526.42 g/mol
LogP5.47
Rot. Bonds9

About (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126259756) has the molecular formula C27H25Cl2N3O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID126259756
Molecular FormulaC27H25Cl2N3O4
Molecular Weight526.42 g/mol
Exact Mass525.12
IUPAC Name(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H25Cl2N3O4/c1-2-35-25-13-18(7-12-24(25)36-17-19-5-3-4-6-23(19)29)15-30-31-27(34)20-14-26(33)32(16-20)22-10-8-21(28)9-11-22/h3-13,15,20H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t20-/m1/s1
InChIKeyXEDPLBSOWCZMHG-ZSNODQNZSA-N
XLogP5.47
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.47
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

(3S)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126258840
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126265368
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211
(3S)-1-(4-chlorophenyl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126267755
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126271124
(3S)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126279701
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(3R)-1-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126261630
(3R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126265507
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 126259756) is (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is CCOc1cc(/C=N\NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1OCc1ccccc1Cl.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XEDPLBSOWCZMHG-ZSNODQNZSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4/c1-2-35-25-13-18(7-12-24(25)36-17-19-5-3-4-6-23(19)29)15-30-31-27(34)20-14-26(33)32(16-20)22-10-8-21(28)9-11-22/h3-13,15,20H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t20-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126259756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).