2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

C22H20Cl2N2O5 — CID 89489393

IUPAC2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C22H20Cl2N2O5/c23-17-8-7-13(10-18(17)24)4-3-9-25-20(28)16-12-26(21(29)19(16)27)11-14-5-1-2-6-15(14)22(30)31/h1-2,5-8,10,27H,3-4,9,11-12H2,(H,25,28)(H,30,31)
InChIKeyNGSCGWJTSVPHKU-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.59
Rot. Bonds8

About 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (PubChem CID 89489393) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
PubChem CID89489393
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C22H20Cl2N2O5/c23-17-8-7-13(10-18(17)24)4-3-9-25-20(28)16-12-26(21(29)19(16)27)11-14-5-1-2-6-15(14)22(30)31/h1-2,5-8,10,27H,3-4,9,11-12H2,(H,25,28)(H,30,31)
InChIKeyNGSCGWJTSVPHKU-UHFFFAOYSA-N
XLogP3.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
4,5-Dichloro-2-[(dibenzylamino)carbonyl]benzoic acid
CID 2913725
4,5-dichloro-2-[[(1S)-2-[[(1S)-1-[1-[2-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-methyl-butyl]amino]-2-oxo-1-(4-piperidyl)ethyl]carbamoyl]benzoic acid
CID 491582
4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 54691786
methyl 4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 54698210
2-(2-Aminoethyl)-5,6-dichloro-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one;hydrochloride
CID 403518
4,5-dichloro-2-[[(1S)-1-cyclopentyl-2-[[(1S)-1-[[(1R)-1-[2-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]benzoic acid
CID 491611
4,5-dichloro-2-[[(1S)-1-cyclohexyl-2-[[(1S)-1-[[(1R)-1-[2-[[2-[[(1S)-2-hydroxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]benzoic acid
CID 491617
US11919855, Name NUCC-0202676
CID 166031139
2-(2-Aminoethyl)-5,6-dichloro-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 403519
4,5-Dichloro-2-{[(2-phenylethyl)amino]carbonyl}benzoic acid
CID 1121646
4,5-Dichloro-2-{[(2,2,6,6-tetramethyl-4-piperidinyl)amino]carbonyl}benzoic acid
CID 1158591

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (CID 89489393) is 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The InChIKey is NGSCGWJTSVPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c23-17-8-7-13(10-18(17)24)4-3-9-25-20(28)16-12-26(21(29)19(16)27)11-14-5-1-2-6-15(14)22(30)31/h1-2,5-8,10,27H,3-4,9,11-12H2,(H,25,28)(H,30,31).
What are the key properties of 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid has a molecular weight of 463.32 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 89489393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).