4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate

C12H13ClO4 — CID 94271897

IUPAC4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H13ClO4/c1-8-3-4-9(13)10(7-8)17-12(15)6-5-11(14)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyXOXVJNHDYLCMHF-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.51
Rot. Bonds4

About 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate

4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate (PubChem CID 94271897) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
PubChem CID94271897
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cc(C)ccc1Cl
InChIInChI=1S/C12H13ClO4/c1-8-3-4-9(13)10(7-8)17-12(15)6-5-11(14)16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyXOXVJNHDYLCMHF-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
(2-chloro-5-methylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7921059
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
methyl 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032213

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate (CID 94271897) is 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1cc(C)ccc1Cl.
What is the InChIKey of 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate?
The InChIKey is XOXVJNHDYLCMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8-3-4-9(13)10(7-8)17-12(15)6-5-11(14)16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate?
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate has a molecular weight of 256.69 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate is sourced from PubChem (CID 94271897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).