2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid

C14H19ClO3 — CID 142212155

IUPAC2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid
SMILESCc1cc(CC2CCCCO2)ccc1Cl.O=CO
InChIInChI=1S/C13H17ClO.CH2O2/c1-10-8-11(5-6-13(10)14)9-12-4-2-3-7-15-12;2-1-3/h5-6,8,12H,2-4,7,9H2,1H3;1H,(H,2,3)
InChIKeyZGFISUKPALDFNB-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.46
Rot. Bonds2

About 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid

2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid (PubChem CID 142212155) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid
PubChem CID142212155
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid
SMILESCc1cc(CC2CCCCO2)ccc1Cl.O=CO
InChIInChI=1S/C13H17ClO.CH2O2/c1-10-8-11(5-6-13(10)14)9-12-4-2-3-7-15-12;2-1-3/h5-6,8,12H,2-4,7,9H2,1H3;1H,(H,2,3)
InChIKeyZGFISUKPALDFNB-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]oxane;2,3-dihydro-1H-indene;formic acid
CID 142212141
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
1-(3-chloro-4-methylphenyl)-2-(oxan-2-yl)ethanol
CID 107560134
2-benzyloxepane
CID 14272917
2-[(3,5-dichlorophenyl)methyl]oxolane
CID 173052103
3-chloro-5-(oxan-2-ylmethyl)pyridine
CID 57321336
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
1-(2,5-dichlorophenyl)-2-(oxan-2-yl)ethanol
CID 113391319
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
[4-(oxolan-2-ylmethyl)phenyl]methanamine
CID 174382096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid (CID 142212155) is 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid is Cc1cc(CC2CCCCO2)ccc1Cl.O=CO.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid?
The InChIKey is ZGFISUKPALDFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO.CH2O2/c1-10-8-11(5-6-13(10)14)9-12-4-2-3-7-15-12;2-1-3/h5-6,8,12H,2-4,7,9H2,1H3;1H,(H,2,3).
What are the key properties of 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid?
2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid has a molecular weight of 270.76 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methyl]oxane;formic acid is sourced from PubChem (CID 142212155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).