(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione

C20H25ClN2O3 — CID 58607657

IUPAC(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione
SMILESCCCCCCCN1C(=O)O/C(=C/c2cc3c(nc2Cl)CCCC3)C1=O
InChIInChI=1S/C20H25ClN2O3/c1-2-3-4-5-8-11-23-19(24)17(26-20(23)25)13-15-12-14-9-6-7-10-16(14)22-18(15)21/h12-13H,2-11H2,1H3/b17-13+
InChIKeyKRHPWBNWYNMAMC-GHRIWEEISA-N
MW376.88 g/mol
LogP4.90
Rot. Bonds7

About (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione

(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione (PubChem CID 58607657) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione
PubChem CID58607657
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione
SMILESCCCCCCCN1C(=O)O/C(=C/c2cc3c(nc2Cl)CCCC3)C1=O
InChIInChI=1S/C20H25ClN2O3/c1-2-3-4-5-8-11-23-19(24)17(26-20(23)25)13-15-12-14-9-6-7-10-16(14)22-18(15)21/h12-13H,2-11H2,1H3/b17-13+
InChIKeyKRHPWBNWYNMAMC-GHRIWEEISA-N
XLogP4.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione (CID 58607657) is (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione is CCCCCCCN1C(=O)O/C(=C/c2cc3c(nc2Cl)CCCC3)C1=O.
What is the InChIKey of (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione?
The InChIKey is KRHPWBNWYNMAMC-GHRIWEEISA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-2-3-4-5-8-11-23-19(24)17(26-20(23)25)13-15-12-14-9-6-7-10-16(14)22-18(15)21/h12-13H,2-11H2,1H3/b17-13+.
What are the key properties of (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione?
(5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione has a molecular weight of 376.88 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloro-5,6,7,8-tetrahydroquinolin-3-yl)methylidene]-3-heptyl-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 58607657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).