4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde

C18H21NO — CID 144636370

IUPAC4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde
SMILESC/C=C\C1=C(/C=C/CC)CN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C18H21NO/c1-3-5-7-17-13-19(12-16(17)6-4-2)18-10-8-15(14-20)9-11-18/h4-11,14H,3,12-13H2,1-2H3/b6-4-,7-5+
InChIKeyVOPONEYUNUQXCZ-XGXWUAJZSA-N
MW267.37 g/mol
LogP4.16
Rot. Bonds5

About 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde

4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde (PubChem CID 144636370) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde
PubChem CID144636370
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde
SMILESC/C=C\C1=C(/C=C/CC)CN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C18H21NO/c1-3-5-7-17-13-19(12-16(17)6-4-2)18-10-8-15(14-20)9-11-18/h4-11,14H,3,12-13H2,1-2H3/b6-4-,7-5+
InChIKeyVOPONEYUNUQXCZ-XGXWUAJZSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde?
The IUPAC name of 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde (CID 144636370) is 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde.
What is the SMILES notation for 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde?
The canonical SMILES for 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde is C/C=C\C1=C(/C=C/CC)CN(c2ccc(C=O)cc2)C1.
What is the InChIKey of 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde?
The InChIKey is VOPONEYUNUQXCZ-XGXWUAJZSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-5-7-17-13-19(12-16(17)6-4-2)18-10-8-15(14-20)9-11-18/h4-11,14H,3,12-13H2,1-2H3/b6-4-,7-5+.
What are the key properties of 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde?
4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde has a molecular weight of 267.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-1-yl]benzaldehyde is sourced from PubChem (CID 144636370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).