2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid

C31H41N3O8 — CID 171978465

IUPAC2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)c1ccccc1C(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C31H41N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32(29(35)25-18-15-16-19-26(25)31(37)38)30(36)27-21-20-24(33(39)40)23-28(27)34(41)42/h15-16,18-21,23H,2-14,17,22H2,1H3,(H,37,38)
InChIKeyMFYVGFURJJDTRM-UHFFFAOYSA-N
MW583.68 g/mol
LogP7.97
Rot. Bonds20

About 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid

2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid (PubChem CID 171978465) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid
PubChem CID171978465
Molecular FormulaC31H41N3O8
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC Name2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCN(C(=O)c1ccccc1C(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C31H41N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32(29(35)25-18-15-16-19-26(25)31(37)38)30(36)27-21-20-24(33(39)40)23-28(27)34(41)42/h15-16,18-21,23H,2-14,17,22H2,1H3,(H,37,38)
InChIKeyMFYVGFURJJDTRM-UHFFFAOYSA-N
XLogP7.97
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
decane;phthalic acid
CID 158763790
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 165349673
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid?
The IUPAC name of 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid (CID 171978465) is 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid is CCCCCCCCCCCCCCCCN(C(=O)c1ccccc1C(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid?
The InChIKey is MFYVGFURJJDTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-32(29(35)25-18-15-16-19-26(25)31(37)38)30(36)27-21-20-24(33(39)40)23-28(27)34(41)42/h15-16,18-21,23H,2-14,17,22H2,1H3,(H,37,38).
What are the key properties of 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid?
2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid has a molecular weight of 583.68 g/mol, XLogP of 7.97, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrobenzoyl)-hexadecylcarbamoyl]benzoic acid is sourced from PubChem (CID 171978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).