ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride

C66H77ClN4O10 — CID 157348372

IUPACethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride
SMILESCC(C(=O)Cl)c1ccccc1.CCOC(=O)c1cc(C(=O)C(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1cc(CC(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CC(C)c1ccccc1
InChIInChI=1S/C17H19NO3.C17H21NO2.C15H17NO2.C9H9ClO.C8H11NO2/c1-4-21-17(20)15-10-14(12(3)18-15)16(19)11(2)13-8-6-5-7-9-13;1-4-20-17(19)16-11-15(13(3)18-16)10-12(2)14-8-6-5-7-9-14;1-10(12-6-4-3-5-7-12)8-13-9-14(15(17)18)16-11(13)2;1-7(9(10)11)8-5-3-2-4-6-8;1-3-11-8(10)7-5-4-6(2)9-7/h5-11,18H,4H2,1-3H3;5-9,11-12,18H,4,10H2,1-3H3;3-7,9-10,16H,8H2,1-2H3,(H,17,18);2-7H,1H3;4-5,9H,3H2,1-2H3
InChIKeyBHFWZAJOTGBUHJ-UHFFFAOYSA-N
MW1121.81 g/mol
LogP14.76
Rot. Bonds18

About ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride

ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride (PubChem CID 157348372) has the molecular formula C66H77ClN4O10 and a molecular weight of 1121.81 g/mol. Its IUPAC name is ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride.

Molecular Properties

Compound Nameethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride
PubChem CID157348372
Molecular FormulaC66H77ClN4O10
Molecular Weight1121.81 g/mol
Exact Mass1120.53
IUPAC Nameethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride
SMILESCC(C(=O)Cl)c1ccccc1.CCOC(=O)c1cc(C(=O)C(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1cc(CC(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CC(C)c1ccccc1
InChIInChI=1S/C17H19NO3.C17H21NO2.C15H17NO2.C9H9ClO.C8H11NO2/c1-4-21-17(20)15-10-14(12(3)18-15)16(19)11(2)13-8-6-5-7-9-13;1-4-20-17(19)16-11-15(13(3)18-16)10-12(2)14-8-6-5-7-9-14;1-10(12-6-4-3-5-7-12)8-13-9-14(15(17)18)16-11(13)2;1-7(9(10)11)8-5-3-2-4-6-8;1-3-11-8(10)7-5-4-6(2)9-7/h5-11,18H,4H2,1-3H3;5-9,11-12,18H,4,10H2,1-3H3;3-7,9-10,16H,8H2,1-2H3,(H,17,18);2-7H,1H3;4-5,9H,3H2,1-2H3
InChIKeyBHFWZAJOTGBUHJ-UHFFFAOYSA-N
XLogP14.76
TPSA213.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.81
LogP ≤ 514.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride with MolForge

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Related Compounds

dichloromethane;ethyl 5-methyl-4-(2-naphthalen-1-ylacetyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-naphthalen-1-ylethyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-naphthalen-1-ylethyl)-1H-pyrrole-2-carboxylic acid;2-naphthalen-1-ylacetyl chloride;trichloroalumane
CID 162058973
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
ethyl (2S)-2-phenylpropanoate
CID 7204861
1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide
CID 161036962
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
ethyl 5-[(2R)-2-(benzhydrylamino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7971122
ethyl 2-(113C)methyl-5-(2,2,2-trichloroacetyl)-(2,3-13C2,115N)1H-pyrrole-3-carboxylate
CID 45378502
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
3,4-bis(2-phenylpropyl)-1H-pyrrole-2,5-diol
CID 90890207

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride?
The IUPAC name of ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride (CID 157348372) is ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride.
What is the SMILES notation for ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride?
The canonical SMILES for ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride is CC(C(=O)Cl)c1ccccc1.CCOC(=O)c1cc(C(=O)C(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1cc(CC(C)c2ccccc2)c(C)[nH]1.CCOC(=O)c1ccc(C)[nH]1.Cc1[nH]c(C(=O)O)cc1CC(C)c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride?
The InChIKey is BHFWZAJOTGBUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.C17H21NO2.C15H17NO2.C9H9ClO.C8H11NO2/c1-4-21-17(20)15-10-14(12(3)18-15)16(19)11(2)13-8-6-5-7-9-13;1-4-20-17(19)16-11-15(13(3)18-16)10-12(2)14-8-6-5-7-9-14;1-10(12-6-4-3-5-7-12)8-13-9-14(15(17)18)16-11(13)2;1-7(9(10)11)8-5-3-2-4-6-8;1-3-11-8(10)7-5-4-6(2)9-7/h5-11,18H,4H2,1-3H3;5-9,11-12,18H,4,10H2,1-3H3;3-7,9-10,16H,8H2,1-2H3,(H,17,18);2-7H,1H3;4-5,9H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride?
ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride has a molecular weight of 1121.81 g/mol, XLogP of 14.76, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride is sourced from PubChem (CID 157348372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).