3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione

C20H21NO3 — CID 174331198

IUPAC3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione
SMILESCc1ccc(C)c2c(C(O)/C=C/C3CCC(=O)NC3=O)cccc12
InChIInChI=1S/C20H21NO3/c1-12-6-7-13(2)19-15(12)4-3-5-16(19)17(22)10-8-14-9-11-18(23)21-20(14)24/h3-8,10,14,17,22H,9,11H2,1-2H3,(H,21,23,24)/b10-8+
InChIKeyLFHQWGXXAOMIKF-CSKARUKUSA-N
MW323.39 g/mol
LogP3.10
Rot. Bonds3

About 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione

3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione (PubChem CID 174331198) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione
PubChem CID174331198
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione
SMILESCc1ccc(C)c2c(C(O)/C=C/C3CCC(=O)NC3=O)cccc12
InChIInChI=1S/C20H21NO3/c1-12-6-7-13(2)19-15(12)4-3-5-16(19)17(22)10-8-14-9-11-18(23)21-20(14)24/h3-8,10,14,17,22H,9,11H2,1-2H3,(H,21,23,24)/b10-8+
InChIKeyLFHQWGXXAOMIKF-CSKARUKUSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione (CID 174331198) is 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione is Cc1ccc(C)c2c(C(O)/C=C/C3CCC(=O)NC3=O)cccc12.
What is the InChIKey of 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione?
The InChIKey is LFHQWGXXAOMIKF-CSKARUKUSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-6-7-13(2)19-15(12)4-3-5-16(19)17(22)10-8-14-9-11-18(23)21-20(14)24/h3-8,10,14,17,22H,9,11H2,1-2H3,(H,21,23,24)/b10-8+.
What are the key properties of 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione?
3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione has a molecular weight of 323.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5,8-dimethylnaphthalen-1-yl)-3-hydroxyprop-1-enyl]piperidine-2,6-dione is sourced from PubChem (CID 174331198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).