4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile

C28H24N2O5 — CID 108668132

IUPAC4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C28H24N2O5/c1-34-23-15-11-20(16-24(23)35-2)26-25(22(31)14-10-18-6-4-3-5-7-18)27(32)28(33)30(26)21-12-8-19(17-29)9-13-21/h3-9,11-13,15-16,26,32H,10,14H2,1-2H3
InChIKeyHMYMJUJWUODORM-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.68
Rot. Bonds8

About 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile

4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108668132) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
PubChem CID108668132
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C28H24N2O5/c1-34-23-15-11-20(16-24(23)35-2)26-25(22(31)14-10-18-6-4-3-5-7-18)27(32)28(33)30(26)21-12-8-19(17-29)9-13-21/h3-9,11-13,15-16,26,32H,10,14H2,1-2H3
InChIKeyHMYMJUJWUODORM-UHFFFAOYSA-N
XLogP4.68
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile (CID 108668132) is 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile is COc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is HMYMJUJWUODORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-34-23-15-11-20(16-24(23)35-2)26-25(22(31)14-10-18-6-4-3-5-7-18)27(32)28(33)30(26)21-12-8-19(17-29)9-13-21/h3-9,11-13,15-16,26,32H,10,14H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile?
4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 468.51 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108668132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).