2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

C17H18Cl2N2O5 — CID 89489460

IUPAC2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(CC(=O)O)C1
InChIInChI=1S/C17H18Cl2N2O5/c1-9(2-3-10-4-5-12(18)13(19)6-10)20-16(25)11-7-21(8-14(22)23)17(26)15(11)24/h4-6,9,24H,2-3,7-8H2,1H3,(H,20,25)(H,22,23)
InChIKeyYFZKREAQOGOWCB-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.17
Rot. Bonds7

About 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 89489460) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID89489460
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(CC(=O)O)C1
InChIInChI=1S/C17H18Cl2N2O5/c1-9(2-3-10-4-5-12(18)13(19)6-10)20-16(25)11-7-21(8-14(22)23)17(26)15(11)24/h4-6,9,24H,2-3,7-8H2,1H3,(H,20,25)(H,22,23)
InChIKeyYFZKREAQOGOWCB-UHFFFAOYSA-N
XLogP2.17
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 86728184
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-1-(3-hydroxybut-3-enyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306356
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]-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]-4-hydroxy-1-[2-(3-methylbutanoylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 90314371
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-[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
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[4-(3,4-dichlorophenyl)butan-2-yl]-4-hydroxy-5-oxo-1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrrole-3-carboxamide
CID 154473217
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-[(2S)-2-phenylpropyl]-2H-pyrrole-3-carboxamide
CID 90302376
N-[4-(3,4-dichlorophenyl)butan-2-yl]-2-methoxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
CID 89477724
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 89489460) is 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1=C(O)C(=O)N(CC(=O)O)C1.
What is the InChIKey of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is YFZKREAQOGOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-9(2-3-10-4-5-12(18)13(19)6-10)20-16(25)11-7-21(8-14(22)23)17(26)15(11)24/h4-6,9,24H,2-3,7-8H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 401.25 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 89489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).