[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate

C25H33NO4 — CID 102374976

IUPAC[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-13-16-25(27)30-20-23-18-17-22(19-24(23)26(28)29)21-14-11-10-12-15-21/h10-12,14-15,17-19H,2-9,13,16,20H2,1H3/i20D2
InChIKeyNWUHBLXOWVMDHV-FCLBBQIASA-N
MW413.55 g/mol
LogP7.23
Rot. Bonds14

About [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate

[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate (PubChem CID 102374976) has the molecular formula C25H33NO4 and a molecular weight of 413.55 g/mol. Its IUPAC name is [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate.

Molecular Properties

Compound Name[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate
PubChem CID102374976
Molecular FormulaC25H33NO4
Molecular Weight413.55 g/mol
Exact Mass413.25
IUPAC Name[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate
SMILES[2H]C([2H])(OC(=O)CCCCCCCCCCC)c1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-13-16-25(27)30-20-23-18-17-22(19-24(23)26(28)29)21-14-11-10-12-15-21/h10-12,14-15,17-19H,2-9,13,16,20H2,1H3/i20D2
InChIKeyNWUHBLXOWVMDHV-FCLBBQIASA-N
XLogP7.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 57.23
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 [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate 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

5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
CID 102075977
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
(2-nitrophenyl) hexadecanoate
CID 4072416
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013

Frequently Asked Questions

What is the IUPAC name of [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate?
The IUPAC name of [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate (CID 102374976) is [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate.
What is the SMILES notation for [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate?
The canonical SMILES for [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate is [2H]C([2H])(OC(=O)CCCCCCCCCCC)c1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate?
The InChIKey is NWUHBLXOWVMDHV-FCLBBQIASA-N. The full InChI is InChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-13-16-25(27)30-20-23-18-17-22(19-24(23)26(28)29)21-14-11-10-12-15-21/h10-12,14-15,17-19H,2-9,13,16,20H2,1H3/i20D2.
What are the key properties of [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate?
[dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate has a molecular weight of 413.55 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-(2-nitro-4-phenylphenyl)methyl] dodecanoate is sourced from PubChem (CID 102374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).