(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate

C35H25F2N3O5 — CID 22993525

IUPAC(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C35H25F2N3O5/c36-30-21-16-24(22-31(30)37)32-23-38(33(41)39(32)34(42)45-29-19-17-28(18-20-29)40(43)44)35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22,32H,23H2
InChIKeyIJQLGVJEJRCWQG-UHFFFAOYSA-N
MW605.60 g/mol
LogP7.84
Rot. Bonds7

About (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate

(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate (PubChem CID 22993525) has the molecular formula C35H25F2N3O5 and a molecular weight of 605.60 g/mol. Its IUPAC name is (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate
PubChem CID22993525
Molecular FormulaC35H25F2N3O5
Molecular Weight605.60 g/mol
Exact Mass605.18
IUPAC Name(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C35H25F2N3O5/c36-30-21-16-24(22-31(30)37)32-23-38(33(41)39(32)34(42)45-29-19-17-28(18-20-29)40(43)44)35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22,32H,23H2
InChIKeyIJQLGVJEJRCWQG-UHFFFAOYSA-N
XLogP7.84
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate (CID 22993525) is (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1c1ccc(F)c(F)c1.
What is the InChIKey of (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate?
The InChIKey is IJQLGVJEJRCWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F2N3O5/c36-30-21-16-24(22-31(30)37)32-23-38(33(41)39(32)34(42)45-29-19-17-28(18-20-29)40(43)44)35(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22,32H,23H2.
What are the key properties of (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate?
(4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate has a molecular weight of 605.60 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-(3,4-difluorophenyl)-2-oxo-3-tritylimidazolidine-1-carboxylate is sourced from PubChem (CID 22993525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).