3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

C31H37Cl2FN2O6 — CID 70135576

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide (PubChem CID 70135576) has the molecular formula C31H37Cl2FN2O6 and a molecular weight of 623.55 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide.

Molecular Properties

• Compound Name: 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
• PubChem CID: 70135576
• Molecular Formula: C31H37Cl2FN2O6
• Molecular Weight: 623.55 g/mol
• Exact Mass: 622.20
• IUPAC Name: 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
• SMILES: CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(CC)c1N(COC)C(=O)CCl
• InChI: InChI=1S/C17H17ClFNO4.C14H20ClNO2/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3
• InChIKey: TXMFYGWREXAUBA-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?

The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide (CID 70135576) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide.

What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?

The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(CC)c1N(COC)C(=O)CCl.

What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?

The InChIKey is TXMFYGWREXAUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C14H20ClNO2/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3.

What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide has a molecular weight of 623.55 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide is sourced from PubChem (CID 70135576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).