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

C22H21ClN2O4 — CID 4547499

IUPACpropan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccccc1N1C(=O)C(Cl)=C(NC(C)c2ccccc2)C1=O
InChIInChI=1S/C22H21ClN2O4/c1-13(2)29-22(28)16-11-7-8-12-17(16)25-20(26)18(23)19(21(25)27)24-14(3)15-9-5-4-6-10-15/h4-14,24H,1-3H3
InChIKeyVABVOCBRQGKZJV-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.93
Rot. Bonds6

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

propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate (PubChem CID 4547499) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
PubChem CID4547499
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namepropan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccccc1N1C(=O)C(Cl)=C(NC(C)c2ccccc2)C1=O
InChIInChI=1S/C22H21ClN2O4/c1-13(2)29-22(28)16-11-7-8-12-17(16)25-20(26)18(23)19(21(25)27)24-14(3)15-9-5-4-6-10-15/h4-14,24H,1-3H3
InChIKeyVABVOCBRQGKZJV-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-iodo-2-methylphenyl)-4-(1-phenylethylamino)pyrrole-2,5-dione
CID 4547339
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547502
3-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1-phenylethylamino)pyrrole-2,5-dione
CID 5140045
propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
CID 3385249
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126181052
3-[[4-chloro-1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 4069598
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018
propan-2-yl 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoate
CID 168516562
4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[2-[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185623
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The IUPAC name of propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate (CID 4547499) is propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate is CC(C)OC(=O)c1ccccc1N1C(=O)C(Cl)=C(NC(C)c2ccccc2)C1=O.
What is the InChIKey of propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The InChIKey is VABVOCBRQGKZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(2)29-22(28)16-11-7-8-12-17(16)25-20(26)18(23)19(21(25)27)24-14(3)15-9-5-4-6-10-15/h4-14,24H,1-3H3.
What are the key properties of propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate has a molecular weight of 412.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate is sourced from PubChem (CID 4547499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).