1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate

C18H17ClO4 — CID 91733443

IUPAC1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
SMILESCc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C18H17ClO4/c1-13-6-2-3-9-16(13)23-18(21)11-5-10-17(20)22-15-8-4-7-14(19)12-15/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyUWPYOYFNRTZRDU-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.33
Rot. Bonds6

About 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate

1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate (PubChem CID 91733443) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
PubChem CID91733443
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate
SMILESCc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C18H17ClO4/c1-13-6-2-3-9-16(13)23-18(21)11-5-10-17(20)22-15-8-4-7-14(19)12-15/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyUWPYOYFNRTZRDU-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.33
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

1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-(3-chlorophenyl) 5-O-heptan-2-yl pentanedioate
CID 91709178
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate (CID 91733443) is 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate is Cc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate?
The InChIKey is UWPYOYFNRTZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-13-6-2-3-9-16(13)23-18(21)11-5-10-17(20)22-15-8-4-7-14(19)12-15/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate?
1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate has a molecular weight of 332.78 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-(2-methylphenyl) pentanedioate is sourced from PubChem (CID 91733443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).