1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate

C20H21ClO5 — CID 91704648

IUPAC1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
SMILESCC(C)Oc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H21ClO5/c1-14(2)24-17-9-3-4-10-18(17)26-20(23)12-6-11-19(22)25-16-8-5-7-15(21)13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyMTSKXBUFGZCBJG-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.81
Rot. Bonds8

About 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate

1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate (PubChem CID 91704648) has the molecular formula C20H21ClO5 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
PubChem CID91704648
Molecular FormulaC20H21ClO5
Molecular Weight376.84 g/mol
Exact Mass376.11
IUPAC Name1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
SMILESCC(C)Oc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C20H21ClO5/c1-14(2)24-17-9-3-4-10-18(17)26-20(23)12-6-11-19(22)25-16-8-5-7-15(21)13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3
InChIKeyMTSKXBUFGZCBJG-UHFFFAOYSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.81
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-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
1-O-(3-chlorophenyl) 5-O-(2-methoxy-5-methylphenyl) pentanedioate
CID 91715835
5-O-but-3-en-2-yl 1-O-(3-chlorophenyl) pentanedioate
CID 91713178
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
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
(2-propan-2-yloxyphenyl) octanoate
CID 573469
1-O-(3-chlorophenyl) 4-O-(3,3-dimethylbutan-2-yl) butanedioate
CID 91734296

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The IUPAC name of 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate (CID 91704648) is 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate.
What is the SMILES notation for 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The canonical SMILES for 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate is CC(C)Oc1ccccc1OC(=O)CCCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The InChIKey is MTSKXBUFGZCBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO5/c1-14(2)24-17-9-3-4-10-18(17)26-20(23)12-6-11-19(22)25-16-8-5-7-15(21)13-16/h3-5,7-10,13-14H,6,11-12H2,1-2H3.
What are the key properties of 1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate has a molecular weight of 376.84 g/mol, XLogP of 4.81, 8 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-propan-2-yloxyphenyl) pentanedioate is sourced from PubChem (CID 91704648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).