4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide

C25H30N2O4 — CID 126547415

IUPAC4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CC(C2CCCCCCC2)CO1
InChIInChI=1S/C25H30N2O4/c28-25(24-16-21(17-31-24)18-6-4-2-1-3-5-7-18)26-22-12-8-19(9-13-22)20-10-14-23(15-11-20)27(29)30/h8-15,18,21,24H,1-7,16-17H2,(H,26,28)
InChIKeyZHBLQUWZLWHPSA-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.97
Rot. Bonds5

About 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide

4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide (PubChem CID 126547415) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide
PubChem CID126547415
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CC(C2CCCCCCC2)CO1
InChIInChI=1S/C25H30N2O4/c28-25(24-16-21(17-31-24)18-6-4-2-1-3-5-7-18)26-22-12-8-19(9-13-22)20-10-14-23(15-11-20)27(29)30/h8-15,18,21,24H,1-7,16-17H2,(H,26,28)
InChIKeyZHBLQUWZLWHPSA-UHFFFAOYSA-N
XLogP5.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360
N-(4-chlorophenyl)-4-cyclooctyl-5-nitrooxolane-2-carboxamide
CID 126547642
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
(1S,5S)-N-(4-nitrophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50938320
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172

Frequently Asked Questions

What is the IUPAC name of 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide?
The IUPAC name of 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide (CID 126547415) is 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C1CC(C2CCCCCCC2)CO1.
What is the InChIKey of 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide?
The InChIKey is ZHBLQUWZLWHPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-25(24-16-21(17-31-24)18-6-4-2-1-3-5-7-18)26-22-12-8-19(9-13-22)20-10-14-23(15-11-20)27(29)30/h8-15,18,21,24H,1-7,16-17H2,(H,26,28).
What are the key properties of 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide?
4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclooctyl-N-[4-(4-nitrophenyl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 126547415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).