3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea

C29H35ClFN3O5 — CID 70135122

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C17H17ClFNO4.C12H18N2O/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;1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h7-8,10H,3-6H2,1-2H3;5-9H,1-4H3,(H,13,15)
InChIKeyULWMSPOWXLNYAU-UHFFFAOYSA-N
MW560.07 g/mol
LogP7.48
Rot. Bonds5

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea (PubChem CID 70135122) has the molecular formula C29H35ClFN3O5 and a molecular weight of 560.07 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
PubChem CID70135122
Molecular FormulaC29H35ClFN3O5
Molecular Weight560.07 g/mol
Exact Mass559.22
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C17H17ClFNO4.C12H18N2O/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;1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h7-8,10H,3-6H2,1-2H3;5-9H,1-4H3,(H,13,15)
InChIKeyULWMSPOWXLNYAU-UHFFFAOYSA-N
XLogP7.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea (CID 70135122) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC(C)c1ccc(NC(=O)N(C)C)cc1.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea?
The InChIKey is ULWMSPOWXLNYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C12H18N2O/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;1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h7-8,10H,3-6H2,1-2H3;5-9H,1-4H3,(H,13,15).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea has a molecular weight of 560.07 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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;1,1-dimethyl-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 70135122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).