(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate

C21H23NO6 — CID 18598198

IUPAC(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
SMILESCCCCc1ccc(C2OCC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CO2)cc1
InChIInChI=1S/C21H23NO6/c1-2-3-4-15-5-7-16(8-6-15)21-26-13-17(14-27-21)20(23)28-19-11-9-18(10-12-19)22(24)25/h5-12,17,21H,2-4,13-14H2,1H3
InChIKeyMJCQROXWULWQLR-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.20
Rot. Bonds7

About (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate

(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate (PubChem CID 18598198) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
PubChem CID18598198
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
SMILESCCCCc1ccc(C2OCC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CO2)cc1
InChIInChI=1S/C21H23NO6/c1-2-3-4-15-5-7-16(8-6-15)21-26-13-17(14-27-21)20(23)28-19-11-9-18(10-12-19)22(24)25/h5-12,17,21H,2-4,13-14H2,1H3
InChIKeyMJCQROXWULWQLR-UHFFFAOYSA-N
XLogP4.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
5-(4-butylphenyl)-2-phenyl-1,3-dioxane
CID 141451860
(4-nitrophenyl) hexacosanoate
CID 10907416
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate (CID 18598198) is (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate is CCCCc1ccc(C2OCC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CO2)cc1.
What is the InChIKey of (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate?
The InChIKey is MJCQROXWULWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-2-3-4-15-5-7-16(8-6-15)21-26-13-17(14-27-21)20(23)28-19-11-9-18(10-12-19)22(24)25/h5-12,17,21H,2-4,13-14H2,1H3.
What are the key properties of (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate?
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 18598198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).