ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

C28H34N2O5 — CID 11049076

IUPACethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccc(C=O)cc2)c2[nH]c(C(=O)OCC)c(CC)c2C)c(C)c1CC
InChIInChI=1S/C28H34N2O5/c1-7-20-16(5)23(29-25(20)27(32)34-9-3)22(19-13-11-18(15-31)12-14-19)24-17(6)21(8-2)26(30-24)28(33)35-10-4/h11-15,22,29-30H,7-10H2,1-6H3
InChIKeyNHCSIEHFZFJQLP-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.43
Rot. Bonds10

About ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11049076) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID11049076
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nameethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccc(C=O)cc2)c2[nH]c(C(=O)OCC)c(CC)c2C)c(C)c1CC
InChIInChI=1S/C28H34N2O5/c1-7-20-16(5)23(29-25(20)27(32)34-9-3)22(19-13-11-18(15-31)12-14-19)24-17(6)21(8-2)26(30-24)28(33)35-10-4/h11-15,22,29-30H,7-10H2,1-6H3
InChIKeyNHCSIEHFZFJQLP-UHFFFAOYSA-N
XLogP5.43
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (CID 11049076) is ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(c2ccc(C=O)cc2)c2[nH]c(C(=O)OCC)c(CC)c2C)c(C)c1CC.
What is the InChIKey of ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is NHCSIEHFZFJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-7-20-16(5)23(29-25(20)27(32)34-9-3)22(19-13-11-18(15-31)12-14-19)24-17(6)21(8-2)26(30-24)28(33)35-10-4/h11-15,22,29-30H,7-10H2,1-6H3.
What are the key properties of ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11049076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).