(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole

C24H29NO — CID 143459909

IUPAC(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole
SMILESC=C/C=C\C(OCc1ccccc1)=C1\C=C(C)N(C/C(C)=C/C=C\C)C1
InChIInChI=1S/C24H29NO/c1-5-7-12-20(3)17-25-18-23(16-21(25)4)24(15-8-6-2)26-19-22-13-10-9-11-14-22/h5-16H,2,17-19H2,1,3-4H3/b7-5-,15-8-,20-12+,24-23+
InChIKeyPRLZPBMJLZYOGT-DSPDYSGVSA-N
MW347.50 g/mol
LogP5.94
Rot. Bonds8

About (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole

(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole (PubChem CID 143459909) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole.

Molecular Properties

Compound Name(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole
PubChem CID143459909
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole
SMILESC=C/C=C\C(OCc1ccccc1)=C1\C=C(C)N(C/C(C)=C/C=C\C)C1
InChIInChI=1S/C24H29NO/c1-5-7-12-20(3)17-25-18-23(16-21(25)4)24(15-8-6-2)26-19-22-13-10-9-11-14-22/h5-16H,2,17-19H2,1,3-4H3/b7-5-,15-8-,20-12+,24-23+
InChIKeyPRLZPBMJLZYOGT-DSPDYSGVSA-N
XLogP5.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole?
The IUPAC name of (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole (CID 143459909) is (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole.
What is the SMILES notation for (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole?
The canonical SMILES for (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole is C=C/C=C\C(OCc1ccccc1)=C1\C=C(C)N(C/C(C)=C/C=C\C)C1.
What is the InChIKey of (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole?
The InChIKey is PRLZPBMJLZYOGT-DSPDYSGVSA-N. The full InChI is InChI=1S/C24H29NO/c1-5-7-12-20(3)17-25-18-23(16-21(25)4)24(15-8-6-2)26-19-22-13-10-9-11-14-22/h5-16H,2,17-19H2,1,3-4H3/b7-5-,15-8-,20-12+,24-23+.
What are the key properties of (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole?
(3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole has a molecular weight of 347.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]-3-[(2Z)-1-phenylmethoxypenta-2,4-dienylidene]-2H-pyrrole is sourced from PubChem (CID 143459909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).