(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone

C16H17NO — CID 23117004

IUPAC(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone
SMILESC=CCn1cccc1C(=O)c1ccc(CC)cc1
InChIInChI=1S/C16H17NO/c1-3-11-17-12-5-6-15(17)16(18)14-9-7-13(4-2)8-10-14/h3,5-10,12H,1,4,11H2,2H3
InChIKeyFRXRGYZFCRQWEY-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.47
Rot. Bonds5

About (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone

(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone (PubChem CID 23117004) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone
PubChem CID23117004
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone
SMILESC=CCn1cccc1C(=O)c1ccc(CC)cc1
InChIInChI=1S/C16H17NO/c1-3-11-17-12-5-6-15(17)16(18)14-9-7-13(4-2)8-10-14/h3,5-10,12H,1,4,11H2,2H3
InChIKeyFRXRGYZFCRQWEY-UHFFFAOYSA-N
XLogP3.47
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone?
The IUPAC name of (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone (CID 23117004) is (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone.
What is the SMILES notation for (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone?
The canonical SMILES for (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone is C=CCn1cccc1C(=O)c1ccc(CC)cc1.
What is the InChIKey of (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone?
The InChIKey is FRXRGYZFCRQWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-3-11-17-12-5-6-15(17)16(18)14-9-7-13(4-2)8-10-14/h3,5-10,12H,1,4,11H2,2H3.
What are the key properties of (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone?
(4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone has a molecular weight of 239.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-(1-prop-2-enylpyrrol-2-yl)methanone is sourced from PubChem (CID 23117004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).