(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione

C20H17NO3 — CID 54731809

IUPAC(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO3/c1-13(6-9-17(22)19-18(23)12-21-20(19)24)10-14-7-8-15-4-2-3-5-16(15)11-14/h2-11,22H,12H2,1H3,(H,21,24)/b9-6+,13-10+,19-17-
InChIKeyMSHDBHUBIQZNJB-YABWGTBVSA-N
MW319.36 g/mol
LogP3.31
Rot. Bonds3

About (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione

(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione (PubChem CID 54731809) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione
PubChem CID54731809
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione
SMILESCC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1
InChIInChI=1S/C20H17NO3/c1-13(6-9-17(22)19-18(23)12-21-20(19)24)10-14-7-8-15-4-2-3-5-16(15)11-14/h2-11,22H,12H2,1H3,(H,21,24)/b9-6+,13-10+,19-17-
InChIKeyMSHDBHUBIQZNJB-YABWGTBVSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-naphthalen-2-ylprop-1-en-2-amine
CID 20741960
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
2-(1,2-dinaphthalen-2-ylethenyl)naphthalene
CID 171662067
2-(2,2-diphenylethenyl)-6-[2-[6-(2-naphthalen-2-ylethenyl)naphthalen-2-yl]ethenyl]naphthalene
CID 72565680
aziridin-2-one;naphthalene
CID 20975737
trimethyl-(2-naphthalen-2-yl-1-trimethylsilylethenyl)silane
CID 101475469
(E)-3-methyl-4-naphthalen-2-ylbut-3-en-2-amine
CID 103091933
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
2-naphthalen-2-ylethenol
CID 67195423
2-(3-naphthalen-2-ylprop-2-enoylamino)acetic acid
CID 175036011
2-(2-bromo-2-fluoroethenyl)naphthalene
CID 71421108
3-naphthalen-2-ylprop-2-en-1-amine
CID 76997157

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione (CID 54731809) is (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione is CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1.
What is the InChIKey of (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione?
The InChIKey is MSHDBHUBIQZNJB-YABWGTBVSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13(6-9-17(22)19-18(23)12-21-20(19)24)10-14-7-8-15-4-2-3-5-16(15)11-14/h2-11,22H,12H2,1H3,(H,21,24)/b9-6+,13-10+,19-17-.
What are the key properties of (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione?
(3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione has a molecular weight of 319.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E,4E)-1-hydroxy-4-methyl-5-naphthalen-2-ylpenta-2,4-dienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54731809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).