bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid

C16H15FO4 — CID 22751507

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)Oc1cccc(F)c1.c1cc2ccc1=2
InChIInChI=1S/C10H11FO4.C6H4/c1-10(14,6-9(12)13)15-8-4-2-3-7(11)5-8;1-2-6-4-3-5(1)6/h2-5,14H,6H2,1H3,(H,12,13);1-4H
InChIKeyUHZWKSBTZBZTLO-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.67
Rot. Bonds4

About bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid

bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid (PubChem CID 22751507) has the molecular formula C16H15FO4 and a molecular weight of 290.29 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid
PubChem CID22751507
Molecular FormulaC16H15FO4
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)Oc1cccc(F)c1.c1cc2ccc1=2
InChIInChI=1S/C10H11FO4.C6H4/c1-10(14,6-9(12)13)15-8-4-2-3-7(11)5-8;1-2-6-4-3-5(1)6/h2-5,14H,6H2,1H3,(H,12,13);1-4H
InChIKeyUHZWKSBTZBZTLO-UHFFFAOYSA-N
XLogP2.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
difluoro-(3-fluorophenoxy)methanol
CID 143474773
2-(3-fluorophenoxy)-2-methylpropan-1-ol
CID 82075160
2-(3-fluorophenoxy)-2-methylpropan-1-amine
CID 28917625
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
CID 68841410
2,2-difluoro-2-(3-fluorophenoxy)acetate
CID 162451015
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004499
3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid (CID 22751507) is bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid is CC(O)(CC(=O)O)Oc1cccc(F)c1.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid?
The InChIKey is UHZWKSBTZBZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4.C6H4/c1-10(14,6-9(12)13)15-8-4-2-3-7(11)5-8;1-2-6-4-3-5(1)6/h2-5,14H,6H2,1H3,(H,12,13);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid?
bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid is sourced from PubChem (CID 22751507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).