(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole

C22H29N3O — CID 135936217

IUPAC(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1
InChIInChI=1S/C22H29N3O/c1-3-4-5-6-7-8-10-17-12-13-18(24-17)15-21-22(26-2)16-20(25-21)19-11-9-14-23-19/h9,11-16,23-24H,3-8,10H2,1-2H3/b21-15-
InChIKeyGZGNNQRNQRQUEC-QNGOZBTKSA-N
MW351.49 g/mol
LogP5.62
Rot. Bonds10

About (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole

(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole (PubChem CID 135936217) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole.

Molecular Properties

Compound Name(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
PubChem CID135936217
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
SMILESCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1
InChIInChI=1S/C22H29N3O/c1-3-4-5-6-7-8-10-17-12-13-18(24-17)15-21-22(26-2)16-20(25-21)19-11-9-14-23-19/h9,11-16,23-24H,3-8,10H2,1-2H3/b21-15-
InChIKeyGZGNNQRNQRQUEC-QNGOZBTKSA-N
XLogP5.62
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole?
The IUPAC name of (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole (CID 135936217) is (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole.
What is the SMILES notation for (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole?
The canonical SMILES for (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole is CCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1.
What is the InChIKey of (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole?
The InChIKey is GZGNNQRNQRQUEC-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-4-5-6-7-8-10-17-12-13-18(24-17)15-21-22(26-2)16-20(25-21)19-11-9-14-23-19/h9,11-16,23-24H,3-8,10H2,1-2H3/b21-15-.
What are the key properties of (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole?
(2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole has a molecular weight of 351.49 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methoxy-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole is sourced from PubChem (CID 135936217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).