2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione

C22H26ClNO5 — CID 20591887

IUPAC2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione
SMILESCCCc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(COCC)C1
InChIInChI=1S/C22H26ClNO5/c1-3-6-13-9-10-15(22(27)20-17(25)7-5-8-18(20)26)21(23)19(13)16-11-14(29-24-16)12-28-4-2/h9-10,14,20H,3-8,11-12H2,1-2H3
InChIKeyFSJLGYXRTPPYJK-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.94
Rot. Bonds8

About 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione

2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione (PubChem CID 20591887) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione
PubChem CID20591887
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione
SMILESCCCc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(COCC)C1
InChIInChI=1S/C22H26ClNO5/c1-3-6-13-9-10-15(22(27)20-17(25)7-5-8-18(20)26)21(23)19(13)16-11-14(29-24-16)12-28-4-2/h9-10,14,20H,3-8,11-12H2,1-2H3
InChIKeyFSJLGYXRTPPYJK-UHFFFAOYSA-N
XLogP3.94
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione (CID 20591887) is 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione is CCCc1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1C1=NOC(COCC)C1.
What is the InChIKey of 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione?
The InChIKey is FSJLGYXRTPPYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-3-6-13-9-10-15(22(27)20-17(25)7-5-8-18(20)26)21(23)19(13)16-11-14(29-24-16)12-28-4-2/h9-10,14,20H,3-8,11-12H2,1-2H3.
What are the key properties of 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione?
2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione has a molecular weight of 419.91 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[5-(ethoxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-4-propylbenzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 20591887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).