5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid

C13H15ClO4 — CID 62298691

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(OCC2CCC(C(=O)O)O2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16)
InChIKeyHHEOOWQBMFNRMV-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.66
Rot. Bonds4

About 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid

5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62298691) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62298691
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(OCC2CCC(C(=O)O)O2)ccc1Cl
InChIInChI=1S/C13H15ClO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16)
InChIKeyHHEOOWQBMFNRMV-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299393
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62301158
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
N-[[5-[(4-chloro-3-methylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62449780
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
cis-(1S,3R)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677149

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid (CID 62298691) is 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid is Cc1cc(OCC2CCC(C(=O)O)O2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is HHEOOWQBMFNRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 270.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).