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

C19H20N2O7 — CID 9447221

IUPACethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H20N2O7/c1-5-28-19(24)16-10(2)17(20-11(16)3)14(22)7-6-12-8-13(21(25)26)18(23)15(9-12)27-4/h6-9,20,23H,5H2,1-4H3/b7-6+
InChIKeyMZEJPXGTEKGAHJ-VOTSOKGWSA-N
MW388.38 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9447221) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9447221
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Nameethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H20N2O7/c1-5-28-19(24)16-10(2)17(20-11(16)3)14(22)7-6-12-8-13(21(25)26)18(23)15(9-12)27-4/h6-9,20,23H,5H2,1-4H3/b7-6+
InChIKeyMZEJPXGTEKGAHJ-VOTSOKGWSA-N
XLogP3.33
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
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 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17398519
ethyl 5-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9447217
(E)-1-(2,5-dimethylfuran-3-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 9034071
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9447221) is ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-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(O)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MZEJPXGTEKGAHJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-5-28-19(24)16-10(2)17(20-11(16)3)14(22)7-6-12-8-13(21(25)26)18(23)15(9-12)27-4/h6-9,20,23H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9447221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).