ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate

C24H26N2O4 — CID 7937453

IUPACethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccccc2Oc2ccccc2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-29-24(28)21-15(2)22(26-16(21)3)23(27)17(4)25-19-13-9-10-14-20(19)30-18-11-7-6-8-12-18/h6-14,17,25-26H,5H2,1-4H3/t17-/m0/s1
InChIKeyZTASZQPEVIPLQU-KRWDZBQOSA-N
MW406.48 g/mol
LogP5.28
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 7937453) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID7937453
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccccc2Oc2ccccc2)c1C
InChIInChI=1S/C24H26N2O4/c1-5-29-24(28)21-15(2)22(26-16(21)3)23(27)17(4)25-19-13-9-10-14-20(19)30-18-11-7-6-8-12-18/h6-14,17,25-26H,5H2,1-4H3/t17-/m0/s1
InChIKeyZTASZQPEVIPLQU-KRWDZBQOSA-N
XLogP5.28
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
4-O-ethyl 2-O-[2-oxo-2-(2-phenoxyanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508581
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032
methyl 2,4-dimethyl-5-[(2R)-2-(2-phenoxybenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7760836
4-acetyl-3,5-dimethyl-N-(2-phenoxyphenyl)-1H-pyrrole-2-carboxamide
CID 2126504
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate (CID 7937453) is ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccccc2Oc2ccccc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZTASZQPEVIPLQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-24(28)21-15(2)22(26-16(21)3)23(27)17(4)25-19-13-9-10-14-20(19)30-18-11-7-6-8-12-18/h6-14,17,25-26H,5H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-(2-phenoxyanilino)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7937453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).