3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid

C13H12Cl2O4 — CID 106469942

IUPAC3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2Cl)COCCC1=O
InChIInChI=1S/C13H12Cl2O4/c14-9-2-1-8(10(15)5-9)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyPFPVGMMXVUNUDB-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.60
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469942) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469942
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Cl)cc2Cl)COCCC1=O
InChIInChI=1S/C13H12Cl2O4/c14-9-2-1-8(10(15)5-9)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyPFPVGMMXVUNUDB-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106865490
3-[(2,6-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469877
3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469880
3-[(2,4-dichlorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930158
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469997
3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469866
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470131
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
3-[(5-chloropyrazin-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469992
3-[(2,4-dichlorophenyl)methyl]oxetan-3-ol
CID 164649438
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470096

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469942) is 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Cl)cc2Cl)COCCC1=O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is PFPVGMMXVUNUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O4/c14-9-2-1-8(10(15)5-9)6-13(12(17)18)7-19-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18).
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 303.14 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).