(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C28H26N2O4 — CID 92847908

IUPAC(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C\c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-29(2)21-12-10-20(11-13-21)26-25(24(31)18-9-19-7-5-4-6-8-19)27(32)28(33)30(26)22-14-16-23(34-3)17-15-22/h4-18,26,32H,1-3H3/b18-9-/t26-/m0/s1
InChIKeyVNKULUGHRDZLJG-ROTUXNKCSA-N
MW454.53 g/mol
LogP4.94
Rot. Bonds7

About (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 92847908) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID92847908
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C\c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-29(2)21-12-10-20(11-13-21)26-25(24(31)18-9-19-7-5-4-6-8-19)27(32)28(33)30(26)22-14-16-23(34-3)17-15-22/h4-18,26,32H,1-3H3/b18-9-/t26-/m0/s1
InChIKeyVNKULUGHRDZLJG-ROTUXNKCSA-N
XLogP4.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 92847908) is (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C\c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is VNKULUGHRDZLJG-ROTUXNKCSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-29(2)21-12-10-20(11-13-21)26-25(24(31)18-9-19-7-5-4-6-8-19)27(32)28(33)30(26)22-14-16-23(34-3)17-15-22/h4-18,26,32H,1-3H3/b18-9-/t26-/m0/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 454.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 92847908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).