N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide

C24H26Cl2N2O3 — CID 163733947

IUPACN-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide
SMILESO=C(NC/C=C/c1ccc(Cl)c(Cl)c1)C1CN(CCCCc2ccccc2)C(=O)C1O
InChIInChI=1S/C24H26Cl2N2O3/c25-20-12-11-18(15-21(20)26)10-6-13-27-23(30)19-16-28(24(31)22(19)29)14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-12,15,19,22,29H,4-5,9,13-14,16H2,(H,27,30)/b10-6+
InChIKeyLBZPTTCXWYWFQH-UXBLZVDNSA-N
MW461.39 g/mol
LogP3.96
Rot. Bonds9

About N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide

N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide (PubChem CID 163733947) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide
PubChem CID163733947
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC NameN-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide
SMILESO=C(NC/C=C/c1ccc(Cl)c(Cl)c1)C1CN(CCCCc2ccccc2)C(=O)C1O
InChIInChI=1S/C24H26Cl2N2O3/c25-20-12-11-18(15-21(20)26)10-6-13-27-23(30)19-16-28(24(31)22(19)29)14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-12,15,19,22,29H,4-5,9,13-14,16H2,(H,27,30)/b10-6+
InChIKeyLBZPTTCXWYWFQH-UXBLZVDNSA-N
XLogP3.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.96
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

N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxopyrrolidine-3-carboxamide
CID 123947030
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86586027
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 96535343
(3S,4S)-4-(2-hydroxyethyl)-5-oxo-N,1-bis(2-phenylethyl)pyrrolidine-3-carboxamide
CID 139227589
(4R)-4-benzyl-3-[3-(3,4-dichlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68873147
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
N-(8-phenyloct-2-enyl)acetamide
CID 123336500
N-[2-(3-chlorophenyl)ethyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185316
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide (CID 163733947) is N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide is O=C(NC/C=C/c1ccc(Cl)c(Cl)c1)C1CN(CCCCc2ccccc2)C(=O)C1O.
What is the InChIKey of N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide?
The InChIKey is LBZPTTCXWYWFQH-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c25-20-12-11-18(15-21(20)26)10-6-13-27-23(30)19-16-28(24(31)22(19)29)14-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,10-12,15,19,22,29H,4-5,9,13-14,16H2,(H,27,30)/b10-6+.
What are the key properties of N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide?
N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide has a molecular weight of 461.39 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-4-hydroxy-5-oxo-1-(4-phenylbutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163733947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).