(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C27H25Cl2N3O4 — CID 126262577

IUPAC(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3cccc(OCc4c(Cl)cccc4Cl)c3)CC2=O)cc1
InChIInChI=1S/C27H25Cl2N3O4/c1-2-35-21-11-9-20(10-12-21)32-16-19(14-26(32)33)27(34)31-30-15-18-5-3-6-22(13-18)36-17-23-24(28)7-4-8-25(23)29/h3-13,15,19H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t19-/m0/s1
InChIKeyKXCGVGHJPGZFPU-UEGXWDRTSA-N
MW526.42 g/mol
LogP5.47
Rot. Bonds9

About (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 126262577) has the molecular formula C27H25Cl2N3O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID126262577
Molecular FormulaC27H25Cl2N3O4
Molecular Weight526.42 g/mol
Exact Mass525.12
IUPAC Name(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3cccc(OCc4c(Cl)cccc4Cl)c3)CC2=O)cc1
InChIInChI=1S/C27H25Cl2N3O4/c1-2-35-21-11-9-20(10-12-21)32-16-19(14-26(32)33)27(34)31-30-15-18-5-3-6-22(13-18)36-17-23-24(28)7-4-8-25(23)29/h3-13,15,19H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t19-/m0/s1
InChIKeyKXCGVGHJPGZFPU-UEGXWDRTSA-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)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126258363
(3R)-1-(4-chlorophenyl)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126261630
(3R)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126272065
(3R)-N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126264910
(3S)-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 126271124
(3R)-1-(4-fluorophenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126163355
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 126171787
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
(3R)-1-(4-chlorophenyl)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126259756
(3R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126265507
(3R)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126269211

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 126262577) is (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2C[C@@H](C(=O)N/N=C\c3cccc(OCc4c(Cl)cccc4Cl)c3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KXCGVGHJPGZFPU-UEGXWDRTSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4/c1-2-35-21-11-9-20(10-12-21)32-16-19(14-26(32)33)27(34)31-30-15-18-5-3-6-22(13-18)36-17-23-24(28)7-4-8-25(23)29/h3-13,15,19H,2,14,16-17H2,1H3,(H,31,34)/b30-15-/t19-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-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 (3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126262577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).