2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid

C14H16ClFO4 — CID 14348908

IUPAC2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(C(F)CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H16ClFO4/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18)
InChIKeyFCHGBHBQFOENBN-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.08
Rot. Bonds8

About 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid

2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid (PubChem CID 14348908) has the molecular formula C14H16ClFO4 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid
PubChem CID14348908
Molecular FormulaC14H16ClFO4
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(C(F)CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H16ClFO4/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18)
InChIKeyFCHGBHBQFOENBN-UHFFFAOYSA-N
XLogP3.08
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
CID 22367662
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
CID 88602873
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
5-(4-chlorophenoxy)pentanoate
CID 7037411
4-[4-(4-chlorophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2922949
butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
CID 54257630
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
CID 158859923

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid (CID 14348908) is 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid is O=C(O)C1(C(F)CCCCOc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid?
The InChIKey is FCHGBHBQFOENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7,12H,1-3,8-9H2,(H,17,18).
What are the key properties of 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid?
2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid has a molecular weight of 302.73 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 14348908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).