CID 88897133

C16H15BO3 — CID 88897133

IUPAC—
SMILES[B]c1ccc(Oc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C16H15BO3/c1-11(2)19-16(18)12-4-3-5-15(10-12)20-14-8-6-13(17)7-9-14/h3-11H,1-2H3
InChIKeyYFJJEZSOZZJZHS-UHFFFAOYSA-N
MW266.11 g/mol
LogP2.84
Rot. Bonds4

About CID 88897133

CID 88897133 (PubChem CID 88897133) has the molecular formula C16H15BO3 and a molecular weight of 266.11 g/mol.

Molecular Properties

Compound NameCID 88897133
PubChem CID88897133
Molecular FormulaC16H15BO3
Molecular Weight266.11 g/mol
Exact Mass266.11
IUPAC Name—
SMILES[B]c1ccc(Oc2cccc(C(=O)OC(C)C)c2)cc1
InChIInChI=1S/C16H15BO3/c1-11(2)19-16(18)12-4-3-5-15(10-12)20-14-8-6-13(17)7-9-14/h3-11H,1-2H3
InChIKeyYFJJEZSOZZJZHS-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
propan-2-yl 3-propoxybenzoate
CID 60979538
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
(3-propan-2-yloxycarbonylphenyl) 5-bromofuran-2-carboxylate
CID 17162377
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
CID 91869714
CID 91869714
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 17162390
propan-2-yl 3-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17162417
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431

Frequently Asked Questions

What is the IUPAC name of CID 88897133?
The IUPAC name of CID 88897133 (CID 88897133) is not available.
What is the SMILES notation for CID 88897133?
The canonical SMILES for CID 88897133 is [B]c1ccc(Oc2cccc(C(=O)OC(C)C)c2)cc1.
What is the InChIKey of CID 88897133?
The InChIKey is YFJJEZSOZZJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO3/c1-11(2)19-16(18)12-4-3-5-15(10-12)20-14-8-6-13(17)7-9-14/h3-11H,1-2H3.
What are the key properties of CID 88897133?
CID 88897133 has a molecular weight of 266.11 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88897133 is sourced from PubChem (CID 88897133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).