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

C34H34ClFN3O4+ — CID 70137371

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17ClFNO4.C17H17N2/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;1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h7-8,10H,3-6H2,1-2H3;3-13H,1-2H3/q;+1
InChIKeyOHRJDNUSIDAHHH-UHFFFAOYSA-N
MW603.11 g/mol
LogP7.76
Rot. Bonds5

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

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 70137371) has the molecular formula C34H34ClFN3O4+ and a molecular weight of 603.11 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID70137371
Molecular FormulaC34H34ClFN3O4+
Molecular Weight603.11 g/mol
Exact Mass602.22
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17ClFNO4.C17H17N2/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;1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h7-8,10H,3-6H2,1-2H3;3-13H,1-2H3/q;+1
InChIKeyOHRJDNUSIDAHHH-UHFFFAOYSA-N
XLogP7.76
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.11
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 70137371) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is OHRJDNUSIDAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C17H17N2/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;1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h7-8,10H,3-6H2,1-2H3;3-13H,1-2H3/q;+1.
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 603.11 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 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;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 70137371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).