5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid

C16H17NO2 — CID 100793430

IUPAC5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
SMILESC=CCn1c(CCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H17NO2/c1-2-12-17-14(10-11-15(17)16(18)19)9-8-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2,(H,18,19)
InChIKeyZUGBPIROAQBERQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.16
Rot. Bonds6

About 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid

5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid (PubChem CID 100793430) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
PubChem CID100793430
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid
SMILESC=CCn1c(CCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H17NO2/c1-2-12-17-14(10-11-15(17)16(18)19)9-8-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2,(H,18,19)
InChIKeyZUGBPIROAQBERQ-UHFFFAOYSA-N
XLogP3.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793428
methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
CID 100793310
5-benzyl-1-ethylpyrrole-2-carboxylic acid
CID 100793237
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
1-benzyl-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793435
5-phenoxy-1-prop-2-enylindole-2-carboxylic acid
CID 83968505
3-phenyl-N-(1-prop-2-enylpiperidin-4-yl)propanamide
CID 51081790
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
5-benzyl-1-prop-2-enylpyrrole-2-carbonitrile
CID 100793307
(2S)-2-amino-4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 104984171
benzene;2-phenylethylbenzene
CID 18982764
2-methyl-1,5-bis(2-phenylethyl)pyrrole
CID 102088618

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid (CID 100793430) is 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid is C=CCn1c(CCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid?
The InChIKey is ZUGBPIROAQBERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-2-12-17-14(10-11-15(17)16(18)19)9-8-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2,(H,18,19).
What are the key properties of 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid?
5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-1-prop-2-enylpyrrole-2-carboxylic acid is sourced from PubChem (CID 100793430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).