5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate

C18H16ClFO5 — CID 91712401

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
SMILESCOc1ccccc1OC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFO5/c1-23-14-8-2-3-9-15(14)24-16(21)10-5-11-17(22)25-18-12(19)6-4-7-13(18)20/h2-4,6-9H,5,10-11H2,1H3
InChIKeyVDMYVUAWZJVUHN-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.17
Rot. Bonds7

About 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate (PubChem CID 91712401) has the molecular formula C18H16ClFO5 and a molecular weight of 366.77 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
PubChem CID91712401
Molecular FormulaC18H16ClFO5
Molecular Weight366.77 g/mol
Exact Mass366.07
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
SMILESCOc1ccccc1OC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C18H16ClFO5/c1-23-14-8-2-3-9-15(14)24-16(21)10-5-11-17(22)25-18-12(19)6-4-7-13(18)20/h2-4,6-9H,5,10-11H2,1H3
InChIKeyVDMYVUAWZJVUHN-UHFFFAOYSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate (CID 91712401) is 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate is COc1ccccc1OC(=O)CCCC(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate?
The InChIKey is VDMYVUAWZJVUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO5/c1-23-14-8-2-3-9-15(14)24-16(21)10-5-11-17(22)25-18-12(19)6-4-7-13(18)20/h2-4,6-9H,5,10-11H2,1H3.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate has a molecular weight of 366.77 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate is sourced from PubChem (CID 91712401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).