2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid

C17H17ClO3 — CID 139703547

IUPAC2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
SMILESCc1ccc(C)c(OCc2ccccc2C(Cl)C(=O)O)c1
InChIInChI=1S/C17H17ClO3/c1-11-7-8-12(2)15(9-11)21-10-13-5-3-4-6-14(13)16(18)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyDCJHNQBNAZQKEO-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.25
Rot. Bonds5

About 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid

2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid (PubChem CID 139703547) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
PubChem CID139703547
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
SMILESCc1ccc(C)c(OCc2ccccc2C(Cl)C(=O)O)c1
InChIInChI=1S/C17H17ClO3/c1-11-7-8-12(2)15(9-11)21-10-13-5-3-4-6-14(13)16(18)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyDCJHNQBNAZQKEO-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
CID 139703544
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methylbutanamide
CID 18357808
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-hydroxy-N-methylpropanamide
CID 67121861
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
CID 18357810
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
CID 18357827
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxy-2-oxoethanimidoyl chloride
CID 85386598
2-[[2-(dibutoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069190
2-[2-[2-[(2,5-dimethylphenoxy)methyl]phenoxy]phenyl]-2-methoxy-N-methylacetamide
CID 175139513
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid (CID 139703547) is 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid is Cc1ccc(C)c(OCc2ccccc2C(Cl)C(=O)O)c1.
What is the InChIKey of 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid?
The InChIKey is DCJHNQBNAZQKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-7-8-12(2)15(9-11)21-10-13-5-3-4-6-14(13)16(18)17(19)20/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid?
2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid has a molecular weight of 304.77 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 139703547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).