CID 71018487

C16H25BNO5 — CID 71018487

IUPAC—
SMILESCCOC(=O)CCCOc1cccc(C(O)CCN[B]OC)c1
InChIInChI=1S/C16H25BNO5/c1-3-22-16(20)8-5-11-23-14-7-4-6-13(12-14)15(19)9-10-18-17-21-2/h4,6-7,12,15,18-19H,3,5,8-11H2,1-2H3
InChIKeyFKQQOFSKBBSQNJ-UHFFFAOYSA-N
MW322.19 g/mol
LogP1.60
Rot. Bonds12

About CID 71018487

CID 71018487 (PubChem CID 71018487) has the molecular formula C16H25BNO5 and a molecular weight of 322.19 g/mol.

Molecular Properties

Compound NameCID 71018487
PubChem CID71018487
Molecular FormulaC16H25BNO5
Molecular Weight322.19 g/mol
Exact Mass322.18
IUPAC Name—
SMILESCCOC(=O)CCCOc1cccc(C(O)CCN[B]OC)c1
InChIInChI=1S/C16H25BNO5/c1-3-22-16(20)8-5-11-23-14-7-4-6-13(12-14)15(19)9-10-18-17-21-2/h4,6-7,12,15,18-19H,3,5,8-11H2,1-2H3
InChIKeyFKQQOFSKBBSQNJ-UHFFFAOYSA-N
XLogP1.60
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-[3-(4-amino-4-oxobutoxy)phenyl]-3-hydroxypropyl]-methylboronamidic acid
CID 69097575
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
4-[3-(3-amino-1-hydroxypropyl)phenoxy]butanal;methanamine
CID 143786000
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
CID 174604902
CID 174604902
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
CID 69352259
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088

Frequently Asked Questions

What is the IUPAC name of CID 71018487?
The IUPAC name of CID 71018487 (CID 71018487) is not available.
What is the SMILES notation for CID 71018487?
The canonical SMILES for CID 71018487 is CCOC(=O)CCCOc1cccc(C(O)CCN[B]OC)c1.
What is the InChIKey of CID 71018487?
The InChIKey is FKQQOFSKBBSQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BNO5/c1-3-22-16(20)8-5-11-23-14-7-4-6-13(12-14)15(19)9-10-18-17-21-2/h4,6-7,12,15,18-19H,3,5,8-11H2,1-2H3.
What are the key properties of CID 71018487?
CID 71018487 has a molecular weight of 322.19 g/mol, XLogP of 1.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71018487 is sourced from PubChem (CID 71018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).