3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde

C18H21NO — CID 134390195

IUPAC3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde
SMILESC/C=C\c1cc(CCCC2=CC(C=O)=NC2)ccc1C
InChIInChI=1S/C18H21NO/c1-3-5-17-10-15(9-8-14(17)2)6-4-7-16-11-18(13-20)19-12-16/h3,5,8-11,13H,4,6-7,12H2,1-2H3/b5-3-
InChIKeyJEZVYUUFRZZYNT-HYXAFXHYSA-N
MW267.37 g/mol
LogP3.93
Rot. Bonds6

About 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde

3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde (PubChem CID 134390195) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde
PubChem CID134390195
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde
SMILESC/C=C\c1cc(CCCC2=CC(C=O)=NC2)ccc1C
InChIInChI=1S/C18H21NO/c1-3-5-17-10-15(9-8-14(17)2)6-4-7-16-11-18(13-20)19-12-16/h3,5,8-11,13H,4,6-7,12H2,1-2H3/b5-3-
InChIKeyJEZVYUUFRZZYNT-HYXAFXHYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.93
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 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde?
The IUPAC name of 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde (CID 134390195) is 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde.
What is the SMILES notation for 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde?
The canonical SMILES for 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde is C/C=C\c1cc(CCCC2=CC(C=O)=NC2)ccc1C.
What is the InChIKey of 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde?
The InChIKey is JEZVYUUFRZZYNT-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-5-17-10-15(9-8-14(17)2)6-4-7-16-11-18(13-20)19-12-16/h3,5,8-11,13H,4,6-7,12H2,1-2H3/b5-3-.
What are the key properties of 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde?
3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde has a molecular weight of 267.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propyl]-2H-pyrrole-5-carbaldehyde is sourced from PubChem (CID 134390195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).