CID 157279894

C16H16BF5O4 — CID 157279894

IUPAC—
SMILES[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16BF5O4/c1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11/h4-7,14H,2-3,8-9H2,1H3
InChIKeySUJFQCMGDQPNFZ-UHFFFAOYSA-N
MW378.10 g/mol
LogP3.42
Rot. Bonds8

About CID 157279894

CID 157279894 (PubChem CID 157279894) has the molecular formula C16H16BF5O4 and a molecular weight of 378.10 g/mol.

Molecular Properties

Compound NameCID 157279894
PubChem CID157279894
Molecular FormulaC16H16BF5O4
Molecular Weight378.10 g/mol
Exact Mass378.11
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H16BF5O4/c1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11/h4-7,14H,2-3,8-9H2,1H3
InChIKeySUJFQCMGDQPNFZ-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

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butyl 4-(hydroxymethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of CID 157279894?
The IUPAC name of CID 157279894 (CID 157279894) is not available.
What is the SMILES notation for CID 157279894?
The canonical SMILES for CID 157279894 is [B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.
What is the InChIKey of CID 157279894?
The InChIKey is SUJFQCMGDQPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BF5O4/c1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of CID 157279894?
CID 157279894 has a molecular weight of 378.10 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157279894 is sourced from PubChem (CID 157279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).