[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid

C31H52BFN2O7 — CID 167698344

IUPAC[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid
SMILESCCCCCC(CC)C(=O)C(C)(C)CC(CCCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCOCCOC
InChIInChI=1S/C31H52BFN2O7/c1-6-8-9-12-23(7-2)28(36)31(3,4)22-24(29(37)35-17-18-42-20-19-41-5)13-10-11-16-34-30(38)26-15-14-25(32(39)40)21-27(26)33/h14-15,21,23-24,39-40H,6-13,16-20,22H2,1-5H3,(H,34,38)(H,35,37)
InChIKeySLUQRNVLFSNXNI-UHFFFAOYSA-N
MW594.57 g/mol
LogP3.39
Rot. Bonds23

About [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid

[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid (PubChem CID 167698344) has the molecular formula C31H52BFN2O7 and a molecular weight of 594.57 g/mol. Its IUPAC name is [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid
PubChem CID167698344
Molecular FormulaC31H52BFN2O7
Molecular Weight594.57 g/mol
Exact Mass594.39
IUPAC Name[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid
SMILESCCCCCC(CC)C(=O)C(C)(C)CC(CCCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCOCCOC
InChIInChI=1S/C31H52BFN2O7/c1-6-8-9-12-23(7-2)28(36)31(3,4)22-24(29(37)35-17-18-42-20-19-41-5)13-10-11-16-34-30(38)26-15-14-25(32(39)40)21-27(26)33/h14-15,21,23-24,39-40H,6-13,16-20,22H2,1-5H3,(H,34,38)(H,35,37)
InChIKeySLUQRNVLFSNXNI-UHFFFAOYSA-N
XLogP3.39
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[2-[[4,6,8,10-tetrakis(2-aminoethylcarbamoyl)-2-ethyldodecanoyl]amino]ethylcarbamoyl]phenyl]boronic acid
CID 155640883
2-fluoro-4-hydroxy-N-[4-(2-methoxyethoxy)butyl]benzamide
CID 104929735
2-fluoro-4-methyl-N-pentylbenzamide
CID 79770349
2-fluoro-4-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 86921725
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
(4-butoxycarbonyl-3-fluorophenyl)boronic acid
CID 156777150
(2S,3R)-2-[[(2S)-1-[(2S)-6-[[(2R)-2,6-bis[(4-borono-2-fluorobenzoyl)amino]hexanoyl]amino]-2-ethylhexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 167646854
2-fluoro-4-methyl-N-(3-propoxypropyl)benzamide
CID 82941071
[4-[[[(3R)-2,2-dimethylpentan-3-yl]-(4,6-dimethylpyrimidine-2-carbonyl)amino]carbamoyl]-3-fluorophenyl]boronic acid
CID 86280847
4-fluoro-2-hydroxy-N-[4-(2-methoxyethoxy)butyl]benzamide
CID 103829912
4-bromo-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 24691532
2-(dimethylamino)-5-[[(2S)-2-ethylhexanoyl]amino]-N-(3-methoxypropyl)benzamide
CID 7356631

Frequently Asked Questions

What is the IUPAC name of [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid (CID 167698344) is [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid is CCCCCC(CC)C(=O)C(C)(C)CC(CCCCNC(=O)c1ccc(B(O)O)cc1F)C(=O)NCCOCCOC.
What is the InChIKey of [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid?
The InChIKey is SLUQRNVLFSNXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52BFN2O7/c1-6-8-9-12-23(7-2)28(36)31(3,4)22-24(29(37)35-17-18-42-20-19-41-5)13-10-11-16-34-30(38)26-15-14-25(32(39)40)21-27(26)33/h14-15,21,23-24,39-40H,6-13,16-20,22H2,1-5H3,(H,34,38)(H,35,37).
What are the key properties of [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid?
[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid has a molecular weight of 594.57 g/mol, XLogP of 3.39, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 167698344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).