(4-nitrophenyl)methyl hexadecanoate

C23H37NO4 — CID 14440564

IUPAC(4-nitrophenyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)28-20-21-16-18-22(19-17-21)24(26)27/h16-19H,2-15,20H2,1H3
InChIKeyCVOBVKQXQWGMLJ-UHFFFAOYSA-N
MW391.55 g/mol
LogP7.12
Rot. Bonds17

About (4-nitrophenyl)methyl hexadecanoate

(4-nitrophenyl)methyl hexadecanoate (PubChem CID 14440564) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl hexadecanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl hexadecanoate
PubChem CID14440564
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name(4-nitrophenyl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)28-20-21-16-18-22(19-17-21)24(26)27/h16-19H,2-15,20H2,1H3
InChIKeyCVOBVKQXQWGMLJ-UHFFFAOYSA-N
XLogP7.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (4-nitrophenyl)methyl hexadecanoate 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-propylphenyl)methyl decanoate
CID 23119708
(4-nitrophenyl) hexacosanoate
CID 10907416
benzyl heptadecanoate
CID 522569
azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
CID 67941238
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
2-[[5-[(4-nitrophenyl)methoxy]-5-oxopentanoyl]amino]acetic acid
CID 56927947
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
(4-nitrophenyl)methyl 5-ethoxy-3-oxopentanoate
CID 21253141

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl hexadecanoate?
The IUPAC name of (4-nitrophenyl)methyl hexadecanoate (CID 14440564) is (4-nitrophenyl)methyl hexadecanoate.
What is the SMILES notation for (4-nitrophenyl)methyl hexadecanoate?
The canonical SMILES for (4-nitrophenyl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl hexadecanoate?
The InChIKey is CVOBVKQXQWGMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)28-20-21-16-18-22(19-17-21)24(26)27/h16-19H,2-15,20H2,1H3.
What are the key properties of (4-nitrophenyl)methyl hexadecanoate?
(4-nitrophenyl)methyl hexadecanoate has a molecular weight of 391.55 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl hexadecanoate is sourced from PubChem (CID 14440564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).