(4-decylphenyl) 2,4-dinitrobenzoate

C23H28N2O6 — CID 4236169

IUPAC(4-decylphenyl) 2,4-dinitrobenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O6/c1-2-3-4-5-6-7-8-9-10-18-11-14-20(15-12-18)31-23(26)21-16-13-19(24(27)28)17-22(21)25(29)30/h11-17H,2-10H2,1H3
InChIKeyHEXFYLXFSPRCPS-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.41
Rot. Bonds13

About (4-decylphenyl) 2,4-dinitrobenzoate

(4-decylphenyl) 2,4-dinitrobenzoate (PubChem CID 4236169) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4-decylphenyl) 2,4-dinitrobenzoate.

Molecular Properties

Compound Name(4-decylphenyl) 2,4-dinitrobenzoate
PubChem CID4236169
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(4-decylphenyl) 2,4-dinitrobenzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O6/c1-2-3-4-5-6-7-8-9-10-18-11-14-20(15-12-18)31-23(26)21-16-13-19(24(27)28)17-22(21)25(29)30/h11-17H,2-10H2,1H3
InChIKeyHEXFYLXFSPRCPS-UHFFFAOYSA-N
XLogP6.41
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
2-hexyl-4-nitrobenzoyl bromide
CID 22919948
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
(4-propylphenyl) 4-methyl-3,5-dinitrobenzoate
CID 19174947
bis(4-pentylphenyl) perylene-3,9-dicarboxylate
CID 118488477
(4-decylphenyl) acetate
CID 57064765
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
(4-pentylphenyl) 2-propylbenzoate
CID 135341256

Frequently Asked Questions

What is the IUPAC name of (4-decylphenyl) 2,4-dinitrobenzoate?
The IUPAC name of (4-decylphenyl) 2,4-dinitrobenzoate (CID 4236169) is (4-decylphenyl) 2,4-dinitrobenzoate.
What is the SMILES notation for (4-decylphenyl) 2,4-dinitrobenzoate?
The canonical SMILES for (4-decylphenyl) 2,4-dinitrobenzoate is CCCCCCCCCCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-decylphenyl) 2,4-dinitrobenzoate?
The InChIKey is HEXFYLXFSPRCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-2-3-4-5-6-7-8-9-10-18-11-14-20(15-12-18)31-23(26)21-16-13-19(24(27)28)17-22(21)25(29)30/h11-17H,2-10H2,1H3.
What are the key properties of (4-decylphenyl) 2,4-dinitrobenzoate?
(4-decylphenyl) 2,4-dinitrobenzoate has a molecular weight of 428.49 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decylphenyl) 2,4-dinitrobenzoate is sourced from PubChem (CID 4236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).