5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate

C18H16ClFO4 — CID 91692766

IUPAC5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
SMILESCc1ccc(Cl)c(OC(=O)CCCC(=O)Oc2ccccc2F)c1
InChIInChI=1S/C18H16ClFO4/c1-12-9-10-13(19)16(11-12)24-18(22)8-4-7-17(21)23-15-6-3-2-5-14(15)20/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyLXQMIVGAGWKLHY-UHFFFAOYSA-N
MW350.77 g/mol
LogP4.47
Rot. Bonds6

About 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate

5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate (PubChem CID 91692766) has the molecular formula C18H16ClFO4 and a molecular weight of 350.77 g/mol. Its IUPAC name is 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
PubChem CID91692766
Molecular FormulaC18H16ClFO4
Molecular Weight350.77 g/mol
Exact Mass350.07
IUPAC Name5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
SMILESCc1ccc(Cl)c(OC(=O)CCCC(=O)Oc2ccccc2F)c1
InChIInChI=1S/C18H16ClFO4/c1-12-9-10-13(19)16(11-12)24-18(22)8-4-7-17(21)23-15-6-3-2-5-14(15)20/h2-3,5-6,9-11H,4,7-8H2,1H3
InChIKeyLXQMIVGAGWKLHY-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 54.47
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
bis(2-fluorophenyl) hexanedioate
CID 91704928
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
(2-chloro-5-methylphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 18279335
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
10-O-(2-chloro-5-methylphenyl) 1-O-propyl decanedioate
CID 91736213
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
(2-chloro-5-methylphenyl) 3-cyanopropanoate
CID 82114838
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate?
The IUPAC name of 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate (CID 91692766) is 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate?
The canonical SMILES for 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate is Cc1ccc(Cl)c(OC(=O)CCCC(=O)Oc2ccccc2F)c1.
What is the InChIKey of 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate?
The InChIKey is LXQMIVGAGWKLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO4/c1-12-9-10-13(19)16(11-12)24-18(22)8-4-7-17(21)23-15-6-3-2-5-14(15)20/h2-3,5-6,9-11H,4,7-8H2,1H3.
What are the key properties of 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate?
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate has a molecular weight of 350.77 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate is sourced from PubChem (CID 91692766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).