CID 163989736

C18H16AlFO4 — CID 163989736

IUPAC—
SMILESO=C(O)COC1CC(c2ccc(-c3cc(O[Al])ccc3F)cc2)C1
InChIInChI=1S/C18H17FO4.Al/c19-17-6-5-14(20)9-16(17)12-3-1-11(2-4-12)13-7-15(8-13)23-10-18(21)22;/h1-6,9,13,15,20H,7-8,10H2,(H,21,22);/q;+1/p-1
InChIKeyNNCZVOKSZYMNSD-UHFFFAOYSA-M
MW342.30 g/mol
LogP3.30
Rot. Bonds6

About CID 163989736

CID 163989736 (PubChem CID 163989736) has the molecular formula C18H16AlFO4 and a molecular weight of 342.30 g/mol.

Molecular Properties

Compound NameCID 163989736
PubChem CID163989736
Molecular FormulaC18H16AlFO4
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name—
SMILESO=C(O)COC1CC(c2ccc(-c3cc(O[Al])ccc3F)cc2)C1
InChIInChI=1S/C18H17FO4.Al/c19-17-6-5-14(20)9-16(17)12-3-1-11(2-4-12)13-7-15(8-13)23-10-18(21)22;/h1-6,9,13,15,20H,7-8,10H2,(H,21,22);/q;+1/p-1
InChIKeyNNCZVOKSZYMNSD-UHFFFAOYSA-M
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 163989736?
The IUPAC name of CID 163989736 (CID 163989736) is not available.
What is the SMILES notation for CID 163989736?
The canonical SMILES for CID 163989736 is O=C(O)COC1CC(c2ccc(-c3cc(O[Al])ccc3F)cc2)C1.
What is the InChIKey of CID 163989736?
The InChIKey is NNCZVOKSZYMNSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17FO4.Al/c19-17-6-5-14(20)9-16(17)12-3-1-11(2-4-12)13-7-15(8-13)23-10-18(21)22;/h1-6,9,13,15,20H,7-8,10H2,(H,21,22);/q;+1/p-1.
What are the key properties of CID 163989736?
CID 163989736 has a molecular weight of 342.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163989736 is sourced from PubChem (CID 163989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).