CID 159328719

C25H17B2F7O5 — CID 159328719

IUPAC—
SMILESCOc1ccc(-c2ccc(F)c(F)c2)cc1F.O[B]Oc1ccc(F)c(F)c1.O[B]Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3O.2C6H4BF2O2/c1-17-13-5-3-9(7-12(13)16)8-2-4-10(14)11(15)6-8;2*8-5-2-1-4(11-7-10)3-6(5)9/h2-7H,1H3;2*1-3,10H
InChIKeyQRZUWGBSCOXDDB-UHFFFAOYSA-N
MW552.02 g/mol
LogP5.52
Rot. Bonds6

About CID 159328719

CID 159328719 (PubChem CID 159328719) has the molecular formula C25H17B2F7O5 and a molecular weight of 552.02 g/mol.

Molecular Properties

Compound NameCID 159328719
PubChem CID159328719
Molecular FormulaC25H17B2F7O5
Molecular Weight552.02 g/mol
Exact Mass552.12
IUPAC Name—
SMILESCOc1ccc(-c2ccc(F)c(F)c2)cc1F.O[B]Oc1ccc(F)c(F)c1.O[B]Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3O.2C6H4BF2O2/c1-17-13-5-3-9(7-12(13)16)8-2-4-10(14)11(15)6-8;2*8-5-2-1-4(11-7-10)3-6(5)9/h2-7H,1H3;2*1-3,10H
InChIKeyQRZUWGBSCOXDDB-UHFFFAOYSA-N
XLogP5.52
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
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[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
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(3-fluoro-4-methoxyphenoxy)methanol
CID 89257829
1-(3,4-difluorophenyl)-3,4-dimethoxy-2-methylbenzene
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4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
CID 58432607
CID 58432607
4-(4-ethenylphenyl)-2-fluoro-1-methoxybenzene
CID 25270619
5-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 57445392
5-(2-fluoro-4-methoxyphenyl)-2-methoxyphenol
CID 53220882
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 159328719?
The IUPAC name of CID 159328719 (CID 159328719) is not available.
What is the SMILES notation for CID 159328719?
The canonical SMILES for CID 159328719 is COc1ccc(-c2ccc(F)c(F)c2)cc1F.O[B]Oc1ccc(F)c(F)c1.O[B]Oc1ccc(F)c(F)c1.
What is the InChIKey of CID 159328719?
The InChIKey is QRZUWGBSCOXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O.2C6H4BF2O2/c1-17-13-5-3-9(7-12(13)16)8-2-4-10(14)11(15)6-8;2*8-5-2-1-4(11-7-10)3-6(5)9/h2-7H,1H3;2*1-3,10H.
What are the key properties of CID 159328719?
CID 159328719 has a molecular weight of 552.02 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159328719 is sourced from PubChem (CID 159328719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).