5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid

C18H20BNO7 — CID 67675953

IUPAC5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid
SMILESO=C(OCCCCCOc1cccc([N+](=O)[O-])c1)OB(O)c1ccccc1
InChIInChI=1S/C18H20BNO7/c21-18(27-19(22)15-8-3-1-4-9-15)26-13-6-2-5-12-25-17-11-7-10-16(14-17)20(23)24/h1,3-4,7-11,14,22H,2,5-6,12-13H2
InChIKeyAMUDEVKTGYAXBZ-UHFFFAOYSA-N
MW373.17 g/mol
LogP2.68
Rot. Bonds10

About 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid

5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid (PubChem CID 67675953) has the molecular formula C18H20BNO7 and a molecular weight of 373.17 g/mol. Its IUPAC name is 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid.

Molecular Properties

Compound Name5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid
PubChem CID67675953
Molecular FormulaC18H20BNO7
Molecular Weight373.17 g/mol
Exact Mass373.13
IUPAC Name5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid
SMILESO=C(OCCCCCOc1cccc([N+](=O)[O-])c1)OB(O)c1ccccc1
InChIInChI=1S/C18H20BNO7/c21-18(27-19(22)15-8-3-1-4-9-15)26-13-6-2-5-12-25-17-11-7-10-16(14-17)20(23)24/h1,3-4,7-11,14,22H,2,5-6,12-13H2
InChIKeyAMUDEVKTGYAXBZ-UHFFFAOYSA-N
XLogP2.68
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
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'}

Analyze 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid 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

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-octoxybenzene
CID 3442932
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
CID 46849887
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid?
The IUPAC name of 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid (CID 67675953) is 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid.
What is the SMILES notation for 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid?
The canonical SMILES for 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid is O=C(OCCCCCOc1cccc([N+](=O)[O-])c1)OB(O)c1ccccc1.
What is the InChIKey of 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid?
The InChIKey is AMUDEVKTGYAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO7/c21-18(27-19(22)15-8-3-1-4-9-15)26-13-6-2-5-12-25-17-11-7-10-16(14-17)20(23)24/h1,3-4,7-11,14,22H,2,5-6,12-13H2.
What are the key properties of 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid?
5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid has a molecular weight of 373.17 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenoxy)pentoxycarbonyloxy-phenylborinic acid is sourced from PubChem (CID 67675953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).