4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

C14H12ClF5O4 — CID 91717851

IUPAC4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCc1cc(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF5O4/c1-8-6-9(2-3-10(8)15)24-12(22)5-4-11(21)23-7-13(16,17)14(18,19)20/h2-3,6H,4-5,7H2,1H3
InChIKeyHUQZOAINGHJAEL-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.07
Rot. Bonds6

About 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate

4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (PubChem CID 91717851) has the molecular formula C14H12ClF5O4 and a molecular weight of 374.69 g/mol. Its IUPAC name is 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
PubChem CID91717851
Molecular FormulaC14H12ClF5O4
Molecular Weight374.69 g/mol
Exact Mass374.03
IUPAC Name4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCc1cc(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H12ClF5O4/c1-8-6-9(2-3-10(8)15)24-12(22)5-4-11(21)23-7-13(16,17)14(18,19)20/h2-3,6H,4-5,7H2,1H3
InChIKeyHUQZOAINGHJAEL-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
5-O-(4-chloro-3-methylphenyl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91693422
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The IUPAC name of 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (CID 91717851) is 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is Cc1cc(OC(=O)CCC(=O)OCC(F)(F)C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The InChIKey is HUQZOAINGHJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF5O4/c1-8-6-9(2-3-10(8)15)24-12(22)5-4-11(21)23-7-13(16,17)14(18,19)20/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate has a molecular weight of 374.69 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-chloro-3-methylphenyl) 1-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is sourced from PubChem (CID 91717851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).