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

C19H19ClO5 — CID 91715835

IUPAC1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
SMILESCOc1ccc(C)cc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO5/c1-13-9-10-16(23-2)17(11-13)25-19(22)8-4-7-18(21)24-15-6-3-5-14(20)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3
InChIKeyGGOJLNLPTHXSHL-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.34
Rot. Bonds7

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

1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate (PubChem CID 91715835) has the molecular formula C19H19ClO5 and a molecular weight of 362.81 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
PubChem CID91715835
Molecular FormulaC19H19ClO5
Molecular Weight362.81 g/mol
Exact Mass362.09
IUPAC Name1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
SMILESCOc1ccc(C)cc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO5/c1-13-9-10-16(23-2)17(11-13)25-19(22)8-4-7-18(21)24-15-6-3-5-14(20)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3
InChIKeyGGOJLNLPTHXSHL-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl) pentanedioate
CID 91733443
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate (CID 91715835) is 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate is COc1ccc(C)cc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate?
The InChIKey is GGOJLNLPTHXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO5/c1-13-9-10-16(23-2)17(11-13)25-19(22)8-4-7-18(21)24-15-6-3-5-14(20)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate?
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate has a molecular weight of 362.81 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate is sourced from PubChem (CID 91715835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).