ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C21H22N2O7 — CID 8760521

IUPACethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H22N2O7/c1-5-29-21(26)18-12(2)19(22-13(18)3)20(25)14(4)30-17(24)10-9-15-7-6-8-16(11-15)23(27)28/h6-11,14,22H,5H2,1-4H3/b10-9+/t14-/m0/s1
InChIKeyHSAVBBSBEQSTJR-HBWSCVEGSA-N
MW414.41 g/mol
LogP3.54
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 8760521) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID8760521
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C21H22N2O7/c1-5-29-21(26)18-12(2)19(22-13(18)3)20(25)14(4)30-17(24)10-9-15-7-6-8-16(11-15)23(27)28/h6-11,14,22H,5H2,1-4H3/b10-9+/t14-/m0/s1
InChIKeyHSAVBBSBEQSTJR-HBWSCVEGSA-N
XLogP3.54
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8650627
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8888344
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
ethyl 5-[(2R)-2-(4-formylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7669706
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7792785
ethyl 5-[2-[3-(3-fluorophenyl)prop-2-enoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4207086
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 8760521) is ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HSAVBBSBEQSTJR-HBWSCVEGSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-5-29-21(26)18-12(2)19(22-13(18)3)20(25)14(4)30-17(24)10-9-15-7-6-8-16(11-15)23(27)28/h6-11,14,22H,5H2,1-4H3/b10-9+/t14-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8760521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).