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

C14H15ClO5 — CID 22367662

IUPAC2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H15ClO5/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7H,1-3,8-9H2,(H,17,18)
InChIKeyXAMMPIUVWNCYJG-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.31
Rot. Bonds8

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

2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid (PubChem CID 22367662) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
PubChem CID22367662
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C14H15ClO5/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7H,1-3,8-9H2,(H,17,18)
InChIKeyXAMMPIUVWNCYJG-UHFFFAOYSA-N
XLogP2.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid
CID 14348908
5-(4-chlorophenoxy)pentanoate
CID 7037411
methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
CID 88602873
5-(4-chlorophenoxy)-N-(2-oxo-1,3-oxazolidin-3-yl)pentanamide
CID 162648849
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
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
6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
CID 158859923
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid?
The IUPAC name of 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid (CID 22367662) is 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid is O=C(O)C1(C(=O)CCCCOc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid?
The InChIKey is XAMMPIUVWNCYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c15-10-4-6-11(7-5-10)19-8-2-1-3-12(16)14(9-20-14)13(17)18/h4-7H,1-3,8-9H2,(H,17,18).
What are the key properties of 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid?
2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid has a molecular weight of 298.72 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 22367662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).