[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid

C19H24BNO4 — CID 42637224

IUPAC[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid
SMILESO=C(CCCCCCB(O)O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H24BNO4/c22-19(10-6-1-2-7-15-20(23)24)21-16-11-13-18(14-12-16)25-17-8-4-3-5-9-17/h3-5,8-9,11-14,23-24H,1-2,6-7,10,15H2,(H,21,22)
InChIKeyOVPNZMUYYXGNKK-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.84
Rot. Bonds10

About [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid

[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid (PubChem CID 42637224) has the molecular formula C19H24BNO4 and a molecular weight of 341.22 g/mol. Its IUPAC name is [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid.

Molecular Properties

Compound Name[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid
PubChem CID42637224
Molecular FormulaC19H24BNO4
Molecular Weight341.22 g/mol
Exact Mass341.18
IUPAC Name[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid
SMILESO=C(CCCCCCB(O)O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H24BNO4/c22-19(10-6-1-2-7-15-20(23)24)21-16-11-13-18(14-12-16)25-17-8-4-3-5-9-17/h3-5,8-9,11-14,23-24H,1-2,6-7,10,15H2,(H,21,22)
InChIKeyOVPNZMUYYXGNKK-UHFFFAOYSA-N
XLogP3.84
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-chloro-N-(4-phenoxyphenyl)pentanamide
CID 28971507
6-azido-N-(4-phenoxyphenyl)hexanamide
CID 42612296
7-azido-N-(4-phenoxyphenyl)heptanamide
CID 44817914
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
3-phenoxy-N-(4-phenoxyphenyl)propanamide
CID 108795457
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-[4-[4-(methylamino)phenoxy]phenyl]-6-oxoheptanamide
CID 166048003

Frequently Asked Questions

What is the IUPAC name of [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid?
The IUPAC name of [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid (CID 42637224) is [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid.
What is the SMILES notation for [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid?
The canonical SMILES for [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid is O=C(CCCCCCB(O)O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid?
The InChIKey is OVPNZMUYYXGNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO4/c22-19(10-6-1-2-7-15-20(23)24)21-16-11-13-18(14-12-16)25-17-8-4-3-5-9-17/h3-5,8-9,11-14,23-24H,1-2,6-7,10,15H2,(H,21,22).
What are the key properties of [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid?
[7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid has a molecular weight of 341.22 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-7-(4-phenoxyanilino)heptyl]boronic acid is sourced from PubChem (CID 42637224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).