ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

C23H28N2O2 — CID 89325813

IUPACethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESC/C=C(\C=C/C1C(C)CC1C)c1[nH]c(-c2ccncc2)cc1C(=O)OCC
InChIInChI=1S/C23H28N2O2/c1-5-17(7-8-19-15(3)13-16(19)4)22-20(23(26)27-6-2)14-21(25-22)18-9-11-24-12-10-18/h5,7-12,14-16,19,25H,6,13H2,1-4H3/b8-7-,17-5+
InChIKeyKZSWBGVSEYKDKH-ZJSKSVIOSA-N
MW364.49 g/mol
LogP5.51
Rot. Bonds6

About ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 89325813) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID89325813
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESC/C=C(\C=C/C1C(C)CC1C)c1[nH]c(-c2ccncc2)cc1C(=O)OCC
InChIInChI=1S/C23H28N2O2/c1-5-17(7-8-19-15(3)13-16(19)4)22-20(23(26)27-6-2)14-21(25-22)18-9-11-24-12-10-18/h5,7-12,14-16,19,25H,6,13H2,1-4H3/b8-7-,17-5+
InChIKeyKZSWBGVSEYKDKH-ZJSKSVIOSA-N
XLogP5.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 89325813) is ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is C/C=C(\C=C/C1C(C)CC1C)c1[nH]c(-c2ccncc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is KZSWBGVSEYKDKH-ZJSKSVIOSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-5-17(7-8-19-15(3)13-16(19)4)22-20(23(26)27-6-2)14-21(25-22)18-9-11-24-12-10-18/h5,7-12,14-16,19,25H,6,13H2,1-4H3/b8-7-,17-5+.
What are the key properties of ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 89325813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).