[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid

C20H31BN2O7 — CID 90220164

IUPAC[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
SMILESCOC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H31BN2O7/c1-30-19(24)11-9-7-5-3-2-4-6-8-10-12-22-20(25)16-13-17(21(26)27)15-18(14-16)23(28)29/h13-15,26-27H,2-12H2,1H3,(H,22,25)
InChIKeyYIHAJLWAHMTQIS-UHFFFAOYSA-N
MW422.29 g/mol
LogP2.08
Rot. Bonds15

About [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid

[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid (PubChem CID 90220164) has the molecular formula C20H31BN2O7 and a molecular weight of 422.29 g/mol. Its IUPAC name is [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
PubChem CID90220164
Molecular FormulaC20H31BN2O7
Molecular Weight422.29 g/mol
Exact Mass422.22
IUPAC Name[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid
SMILESCOC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H31BN2O7/c1-30-19(24)11-9-7-5-3-2-4-6-8-10-12-22-20(25)16-13-17(21(26)27)15-18(14-16)23(28)29/h13-15,26-27H,2-12H2,1H3,(H,22,25)
InChIKeyYIHAJLWAHMTQIS-UHFFFAOYSA-N
XLogP2.08
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
[3-[[6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-5-nitrophenyl]boronic acid
CID 59903591
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid
CID 59903612
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327

Frequently Asked Questions

What is the IUPAC name of [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid?
The IUPAC name of [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid (CID 90220164) is [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid is COC(=O)CCCCCCCCCCCNC(=O)c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid?
The InChIKey is YIHAJLWAHMTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O7/c1-30-19(24)11-9-7-5-3-2-4-6-8-10-12-22-20(25)16-13-17(21(26)27)15-18(14-16)23(28)29/h13-15,26-27H,2-12H2,1H3,(H,22,25).
What are the key properties of [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid?
[3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid has a molecular weight of 422.29 g/mol, XLogP of 2.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(12-methoxy-12-oxododecyl)carbamoyl]-5-nitrophenyl]boronic acid is sourced from PubChem (CID 90220164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).