2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid

C13H15ClO4 — CID 104818912

IUPAC2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
SMILESCOc1cccc(Cl)c1C1OCCCC1C(=O)O
InChIInChI=1S/C13H15ClO4/c1-17-10-6-2-5-9(14)11(10)12-8(13(15)16)4-3-7-18-12/h2,5-6,8,12H,3-4,7H2,1H3,(H,15,16)
InChIKeyLDAPPGCDKBMTIW-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.90
Rot. Bonds3

About 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid

2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid (PubChem CID 104818912) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
PubChem CID104818912
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid
SMILESCOc1cccc(Cl)c1C1OCCCC1C(=O)O
InChIInChI=1S/C13H15ClO4/c1-17-10-6-2-5-9(14)11(10)12-8(13(15)16)4-3-7-18-12/h2,5-6,8,12H,3-4,7H2,1H3,(H,15,16)
InChIKeyLDAPPGCDKBMTIW-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(2-chloro-6-methoxyphenyl)oxan-3-yl]methyl]ethanamine
CID 104819149
(2S,3R)-2-(2,4-dichlorophenyl)oxane-3-carboxylic acid
CID 96561046
acetic acid;1,2-difluoro-3-methoxybenzene;2-methyloxolane
CID 171794666
N-[[2-(2-chloro-6-methoxyphenyl)oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 104819146
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252
1-cyclopentyl-5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115058091
3-(2,6-dichlorophenyl)oxane-4-carboxylic acid
CID 169208325
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
2-(2,6-dimethoxyphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 116811353
5-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057140
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
2-(2-chloro-6-methoxyphenyl)cyclopropan-1-amine
CID 104817620

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid?
The IUPAC name of 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid (CID 104818912) is 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid?
The canonical SMILES for 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid is COc1cccc(Cl)c1C1OCCCC1C(=O)O.
What is the InChIKey of 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid?
The InChIKey is LDAPPGCDKBMTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-17-10-6-2-5-9(14)11(10)12-8(13(15)16)4-3-7-18-12/h2,5-6,8,12H,3-4,7H2,1H3,(H,15,16).
What are the key properties of 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid?
2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid has a molecular weight of 270.71 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxyphenyl)oxane-3-carboxylic acid is sourced from PubChem (CID 104818912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).