propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate

C29H26ClN3O5 — CID 3385249

IUPACpropan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(Cl)=C(Nc3cccc(C(=O)NC(C)c4ccccc4)c3)C2=O)c1
InChIInChI=1S/C29H26ClN3O5/c1-17(2)38-29(37)21-12-8-14-23(16-21)33-27(35)24(30)25(28(33)36)32-22-13-7-11-20(15-22)26(34)31-18(3)19-9-5-4-6-10-19/h4-18,32H,1-3H3,(H,31,34)
InChIKeyPNEZMULZMOLXJI-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.18
Rot. Bonds8

About propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate

propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate (PubChem CID 3385249) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
PubChem CID3385249
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Namepropan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(Cl)=C(Nc3cccc(C(=O)NC(C)c4ccccc4)c3)C2=O)c1
InChIInChI=1S/C29H26ClN3O5/c1-17(2)38-29(37)21-12-8-14-23(16-21)33-27(35)24(30)25(28(33)36)32-22-13-7-11-20(15-22)26(34)31-18(3)19-9-5-4-6-10-19/h4-18,32H,1-3H3,(H,31,34)
InChIKeyPNEZMULZMOLXJI-UHFFFAOYSA-N
XLogP5.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
3-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 1185314
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
N-[(1S)-1-phenylethyl]-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 26833741
ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547499
methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109232851
2-[4-[[4-chloro-1-(4-ethoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-(1-phenylethyl)acetamide
CID 4614673
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate (CID 3385249) is propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(Cl)=C(Nc3cccc(C(=O)NC(C)c4ccccc4)c3)C2=O)c1.
What is the InChIKey of propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate?
The InChIKey is PNEZMULZMOLXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-17(2)38-29(37)21-12-8-14-23(16-21)33-27(35)24(30)25(28(33)36)32-22-13-7-11-20(15-22)26(34)31-18(3)19-9-5-4-6-10-19/h4-18,32H,1-3H3,(H,31,34).
What are the key properties of propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate?
propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate has a molecular weight of 532.00 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate is sourced from PubChem (CID 3385249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).