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

C20H22N2O7 — CID 17398519

IUPACethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H22N2O7/c1-6-29-20(24)18-11(2)19(21-12(18)3)15(23)8-7-13-9-16(27-4)17(28-5)10-14(13)22(25)26/h7-10,21H,6H2,1-5H3/b8-7+
InChIKeyQJDXGFOKRYWFHR-BQYQJAHWSA-N
MW402.40 g/mol
LogP3.63
Rot. Bonds8

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

ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17398519) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17398519
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Nameethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C
InChIInChI=1S/C20H22N2O7/c1-6-29-20(24)18-11(2)19(21-12(18)3)15(23)8-7-13-9-16(27-4)17(28-5)10-14(13)22(25)26/h7-10,21H,6H2,1-5H3/b8-7+
InChIKeyQJDXGFOKRYWFHR-BQYQJAHWSA-N
XLogP3.63
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.63
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

ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447221
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447217
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
ethyl 2,4-dimethyl-5-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 51083763
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
2-O-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278551

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17398519) is ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C.
What is the InChIKey of ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QJDXGFOKRYWFHR-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-6-29-20(24)18-11(2)19(21-12(18)3)15(23)8-7-13-9-16(27-4)17(28-5)10-14(13)22(25)26/h7-10,21H,6H2,1-5H3/b8-7+.
What are the key properties of ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17398519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).