1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione

C23H20N2O4 — CID 134241693

IUPAC1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCC(=O)/C=C\C(=O)CNc1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-16(26)2-11-21(27)15-24-19-7-3-17(4-8-19)14-18-5-9-20(10-6-18)25-22(28)12-13-23(25)29/h2-13,24H,14-15H2,1H3/b11-2-
InChIKeyRUGWSAJTIAZQDH-FUQNDXKWSA-N
MW388.42 g/mol
LogP2.83
Rot. Bonds8

About 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione

1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione (PubChem CID 134241693) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione
PubChem CID134241693
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione
SMILESCC(=O)/C=C\C(=O)CNc1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C23H20N2O4/c1-16(26)2-11-21(27)15-24-19-7-3-17(4-8-19)14-18-5-9-20(10-6-18)25-22(28)12-13-23(25)29/h2-13,24H,14-15H2,1H3/b11-2-
InChIKeyRUGWSAJTIAZQDH-FUQNDXKWSA-N
XLogP2.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione (CID 134241693) is 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione is CC(=O)/C=C\C(=O)CNc1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is RUGWSAJTIAZQDH-FUQNDXKWSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-16(26)2-11-21(27)15-24-19-7-3-17(4-8-19)14-18-5-9-20(10-6-18)25-22(28)12-13-23(25)29/h2-13,24H,14-15H2,1H3/b11-2-.
What are the key properties of 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione?
1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 388.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[(Z)-2,5-dioxohex-3-enyl]amino]phenyl]methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 134241693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).