[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

C22H21NO2 — CID 67511852

IUPAC[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2cccc(CO)c2)cc1
InChIInChI=1S/C22H21NO2/c1-17-9-11-20(12-10-17)22(25)21-8-4-14-23(21)13-3-7-18-5-2-6-19(15-18)16-24/h2-12,14-15,24H,13,16H2,1H3
InChIKeyOTLRYWKKCWTJFM-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.23
Rot. Bonds6

About [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone

[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 67511852) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID67511852
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccn2CC=Cc2cccc(CO)c2)cc1
InChIInChI=1S/C22H21NO2/c1-17-9-11-20(12-10-17)22(25)21-8-4-14-23(21)13-3-7-18-5-2-6-19(15-18)16-24/h2-12,14-15,24H,13,16H2,1H3
InChIKeyOTLRYWKKCWTJFM-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone (CID 67511852) is [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cccn2CC=Cc2cccc(CO)c2)cc1.
What is the InChIKey of [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is OTLRYWKKCWTJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-17-9-11-20(12-10-17)22(25)21-8-4-14-23(21)13-3-7-18-5-2-6-19(15-18)16-24/h2-12,14-15,24H,13,16H2,1H3.
What are the key properties of [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
[1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 331.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 67511852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).