methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate

C28H39N3O3 — CID 70133253

IUPACmethyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate
SMILESCCCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C(C(=O)OC)=C2OC)[nH]1
InChIInChI=1S/C28H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-21-16-17-22(30-21)19-24-27(33-3)25(28(32)34-4)26(31-24)23-18-15-20(2)29-23/h15-19,29-30H,5-14H2,1-4H3
InChIKeyUNZVWSPPBYGFLB-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.64
Rot. Bonds14

About methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate

methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate (PubChem CID 70133253) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate
PubChem CID70133253
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Namemethyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate
SMILESCCCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C(C(=O)OC)=C2OC)[nH]1
InChIInChI=1S/C28H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-21-16-17-22(30-21)19-24-27(33-3)25(28(32)34-4)26(31-24)23-18-15-20(2)29-23/h15-19,29-30H,5-14H2,1-4H3
InChIKeyUNZVWSPPBYGFLB-UHFFFAOYSA-N
XLogP6.64
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate (CID 70133253) is methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate is CCCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C(C(=O)OC)=C2OC)[nH]1.
What is the InChIKey of methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate?
The InChIKey is UNZVWSPPBYGFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-5-6-7-8-9-10-11-12-13-14-21-16-17-22(30-21)19-24-27(33-3)25(28(32)34-4)26(31-24)23-18-15-20(2)29-23/h15-19,29-30H,5-14H2,1-4H3.
What are the key properties of methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate?
methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 70133253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).