N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide

C19H22Cl2N2O4 — CID 90306356

IUPACN-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESC=C(O)CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H22Cl2N2O4/c1-11(3-4-13-5-6-15(20)16(21)9-13)22-18(26)14-10-23(8-7-12(2)24)19(27)17(14)25/h5-6,9,11,24-25H,2-4,7-8,10H2,1H3,(H,22,26)
InChIKeyPQZMAGKOZWBIPP-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.55
Rot. Bonds8

About N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide

N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90306356) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90306356
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
SMILESC=C(O)CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C19H22Cl2N2O4/c1-11(3-4-13-5-6-15(20)16(21)9-13)22-18(26)14-10-23(8-7-12(2)24)19(27)17(14)25/h5-6,9,11,24-25H,2-4,7-8,10H2,1H3,(H,22,26)
InChIKeyPQZMAGKOZWBIPP-UHFFFAOYSA-N
XLogP3.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 89489460
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 86728184
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90314980
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-[2-(3-methylbutanoylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314371
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89480017
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489676
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4,4,4-trifluorobutanoic acid
CID 90314453
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90306376
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[(2S)-2-phenylpropyl]-2H-pyrrole-3-carboxamide
CID 90302376
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489429

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide (CID 90306356) is N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide is C=C(O)CCN1CC(C(=O)NC(C)CCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is PQZMAGKOZWBIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c1-11(3-4-13-5-6-15(20)16(21)9-13)22-18(26)14-10-23(8-7-12(2)24)19(27)17(14)25/h5-6,9,11,24-25H,2-4,7-8,10H2,1H3,(H,22,26).
What are the key properties of N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide?
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90306356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).