CID 90986043

C16H13BFNO4 — CID 90986043

IUPAC—
SMILES[B]CNC(=O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H13BFNO4/c17-9-19-16(22)14(21)8-13(20)15-6-5-12(23-15)7-10-1-3-11(18)4-2-10/h1-6H,7-9H2,(H,19,22)
InChIKeyXQKSHPTZEYPPKP-UHFFFAOYSA-N
MW313.09 g/mol
LogP1.39
Rot. Bonds7

About CID 90986043

CID 90986043 (PubChem CID 90986043) has the molecular formula C16H13BFNO4 and a molecular weight of 313.09 g/mol.

Molecular Properties

Compound NameCID 90986043
PubChem CID90986043
Molecular FormulaC16H13BFNO4
Molecular Weight313.09 g/mol
Exact Mass313.09
IUPAC Name—
SMILES[B]CNC(=O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C16H13BFNO4/c17-9-19-16(22)14(21)8-13(20)15-6-5-12(23-15)7-10-1-3-11(18)4-2-10/h1-6H,7-9H2,(H,19,22)
InChIKeyXQKSHPTZEYPPKP-UHFFFAOYSA-N
XLogP1.39
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 91188078
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,2-oxazol-3-yl)propane-1,2-dione
CID 68555967
cyclopropyl N-tert-butyl-N-[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl]carbamate
CID 174458503
5-[(5-carbonochloridoylfuran-2-yl)methyl]furan-2-carbonyl chloride
CID 12733577
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2-hydroxy-4-oxo-N-pyridin-2-ylbut-2-enamide
CID 69138597
sodium 5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667794
[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate
CID 174639042
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829

Frequently Asked Questions

What is the IUPAC name of CID 90986043?
The IUPAC name of CID 90986043 (CID 90986043) is not available.
What is the SMILES notation for CID 90986043?
The canonical SMILES for CID 90986043 is [B]CNC(=O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of CID 90986043?
The InChIKey is XQKSHPTZEYPPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BFNO4/c17-9-19-16(22)14(21)8-13(20)15-6-5-12(23-15)7-10-1-3-11(18)4-2-10/h1-6H,7-9H2,(H,19,22).
What are the key properties of CID 90986043?
CID 90986043 has a molecular weight of 313.09 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90986043 is sourced from PubChem (CID 90986043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).