CID 58870343

C16H22BNO5 — CID 58870343

IUPAC—
SMILES[B]C(=O)N(C)CCCOc1cc(CC(=O)OCC)ccc1OC
InChIInChI=1S/C16H22BNO5/c1-4-22-15(19)11-12-6-7-13(21-3)14(10-12)23-9-5-8-18(2)16(17)20/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyNDCDVXLVUUWOHH-UHFFFAOYSA-N
MW319.17 g/mol
LogP1.79
Rot. Bonds9

About CID 58870343

CID 58870343 (PubChem CID 58870343) has the molecular formula C16H22BNO5 and a molecular weight of 319.17 g/mol.

Molecular Properties

Compound NameCID 58870343
PubChem CID58870343
Molecular FormulaC16H22BNO5
Molecular Weight319.17 g/mol
Exact Mass319.16
IUPAC Name—
SMILES[B]C(=O)N(C)CCCOc1cc(CC(=O)OCC)ccc1OC
InChIInChI=1S/C16H22BNO5/c1-4-22-15(19)11-12-6-7-13(21-3)14(10-12)23-9-5-8-18(2)16(17)20/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyNDCDVXLVUUWOHH-UHFFFAOYSA-N
XLogP1.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 58870372
CID 58870372
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370
CID 91183789
CID 91183789
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
ethyl 2-[3-[(3-methoxy-2,6-dimethylphenyl)methoxy]-4-methylphenyl]acetate
CID 67085942
2-(3-ethylphenoxy)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 55314701
N-[3-(4-chlorophenoxy)propyl]-2-(3-methoxy-4-methylphenyl)-N-methylacetamide
CID 55898481

Frequently Asked Questions

What is the IUPAC name of CID 58870343?
The IUPAC name of CID 58870343 (CID 58870343) is not available.
What is the SMILES notation for CID 58870343?
The canonical SMILES for CID 58870343 is [B]C(=O)N(C)CCCOc1cc(CC(=O)OCC)ccc1OC.
What is the InChIKey of CID 58870343?
The InChIKey is NDCDVXLVUUWOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO5/c1-4-22-15(19)11-12-6-7-13(21-3)14(10-12)23-9-5-8-18(2)16(17)20/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of CID 58870343?
CID 58870343 has a molecular weight of 319.17 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58870343 is sourced from PubChem (CID 58870343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).