diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C27H32N2O9 — CID 45053183

IUPACdiethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(/C=C\C(=O)/C=C\c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C
InChIInChI=1S/C27H32N2O9/c1-7-35-24(31)20-15(5)22(26(33)37-9-3)28-18(20)13-11-17(30)12-14-19-21(25(32)36-8-2)16(6)23(29-19)27(34)38-10-4/h11-14,28-29H,7-10H2,1-6H3/b13-11-,14-12-
InChIKeyFCKVOOBPQIHRFR-XSYHWHKQSA-N
MW528.56 g/mol
LogP3.96
Rot. Bonds12

About diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 45053183) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID45053183
Molecular FormulaC27H32N2O9
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC Namediethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(/C=C\C(=O)/C=C\c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C
InChIInChI=1S/C27H32N2O9/c1-7-35-24(31)20-15(5)22(26(33)37-9-3)28-18(20)13-11-17(30)12-14-19-21(25(32)36-8-2)16(6)23(29-19)27(34)38-10-4/h11-14,28-29H,7-10H2,1-6H3/b13-11-,14-12-
InChIKeyFCKVOOBPQIHRFR-XSYHWHKQSA-N
XLogP3.96
TPSA153.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 45053183) is diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(/C=C\C(=O)/C=C\c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is FCKVOOBPQIHRFR-XSYHWHKQSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-7-35-24(31)20-15(5)22(26(33)37-9-3)28-18(20)13-11-17(30)12-14-19-21(25(32)36-8-2)16(6)23(29-19)27(34)38-10-4/h11-14,28-29H,7-10H2,1-6H3/b13-11-,14-12-.
What are the key properties of diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 528.56 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 45053183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).