dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate

C12H13ClO5 — CID 94697757

IUPACdimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
SMILESCOC(=O)C(Oc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C12H13ClO5/c1-7-6-8(4-5-9(7)13)18-10(11(14)16-2)12(15)17-3/h4-6,10H,1-3H3
InChIKeyBXDJUNOVIOEDTQ-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.74
Rot. Bonds4

About dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate

dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate (PubChem CID 94697757) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
PubChem CID94697757
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Namedimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
SMILESCOC(=O)C(Oc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C12H13ClO5/c1-7-6-8(4-5-9(7)13)18-10(11(14)16-2)12(15)17-3/h4-6,10H,1-3H3
InChIKeyBXDJUNOVIOEDTQ-UHFFFAOYSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
CID 142868896
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
2-(4-chloro-3-methylphenoxy)-N-(4-iodophenyl)propanamide
CID 53265997
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 95077371
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate?
The IUPAC name of dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate (CID 94697757) is dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate.
What is the SMILES notation for dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate?
The canonical SMILES for dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate is COC(=O)C(Oc1ccc(Cl)c(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate?
The InChIKey is BXDJUNOVIOEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-7-6-8(4-5-9(7)13)18-10(11(14)16-2)12(15)17-3/h4-6,10H,1-3H3.
What are the key properties of dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate?
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate has a molecular weight of 272.68 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate is sourced from PubChem (CID 94697757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).