3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C23H26Cl2N2O3 — CID 58452440

IUPAC3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCC(C)CCCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C23H26Cl2N2O3/c1-14(2)4-3-11-30-21-9-5-15(12-19(21)25)17(13-16-6-10-22(28)26-16)20-8-7-18(24)23(29)27-20/h5,7-9,12-14,16H,3-4,6,10-11H2,1-2H3,(H,26,28)(H,27,29)/b17-13+/t16-/m1/s1
InChIKeyYWNWWCYCBWZGJC-VAFHRPCXSA-N
MW449.38 g/mol
LogP5.21
Rot. Bonds8

About 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452440) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452440
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCC(C)CCCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C23H26Cl2N2O3/c1-14(2)4-3-11-30-21-9-5-15(12-19(21)25)17(13-16-6-10-22(28)26-16)20-8-7-18(24)23(29)27-20/h5,7-9,12-14,16H,3-4,6,10-11H2,1-2H3,(H,26,28)(H,27,29)/b17-13+/t16-/m1/s1
InChIKeyYWNWWCYCBWZGJC-VAFHRPCXSA-N
XLogP5.21
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-[(E)-1-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452378
3-chloro-6-[(E)-1-(3-chloro-4-propan-2-yloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452824
6-[1-(3-chloro-4-propoxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67399572
3-chloro-6-[(E)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452554
3-chloro-6-[(Z)-2-[(2R)-5-oxopyrrolidin-2-yl]-1-(4-propan-2-ylphenyl)ethenyl]-1H-pyridin-2-one
CID 58452373
3-chloro-6-[(E)-1-[4-(2-methylpropyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452301
3-chloro-6-[(E)-1-naphthalen-2-yl-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452352
3-chloro-6-[(E)-1-(3-methyl-4-methylsulfanylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452498
6-[(E)-1-(4-tert-butylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-chloro-1H-pyridin-2-one
CID 58452370
6-[(E)-1-(3-chloro-4-cyclopentyloxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 58452857
6-[1-(3-chloro-4-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
CID 67400809
3-[1-(5-chloro-6-oxo-1H-pyridin-2-yl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]benzamide
CID 67400878

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452440) is 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CC(C)CCCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(Cl)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is YWNWWCYCBWZGJC-VAFHRPCXSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-14(2)4-3-11-30-21-9-5-15(12-19(21)25)17(13-16-6-10-22(28)26-16)20-8-7-18(24)23(29)27-20/h5,7-9,12-14,16H,3-4,6,10-11H2,1-2H3,(H,26,28)(H,27,29)/b17-13+/t16-/m1/s1.
What are the key properties of 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 449.38 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(E)-1-[3-chloro-4-(4-methylpentoxy)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).