tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate

C18H18ClFO3 — CID 123353156

IUPACtert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)c(F)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFO3/c1-11-9-14(17(21)23-18(2,3)4)15(20)10-16(11)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3
InChIKeyPXQUXBJJRVNADR-UHFFFAOYSA-N
MW336.79 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate

tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate (PubChem CID 123353156) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
PubChem CID123353156
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Nametert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)c(F)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClFO3/c1-11-9-14(17(21)23-18(2,3)4)15(20)10-16(11)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3
InChIKeyPXQUXBJJRVNADR-UHFFFAOYSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.79
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
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tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
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tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 5-chloro-2-fluoro-4-(2-piperidin-4-ylethoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate?
The IUPAC name of tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate (CID 123353156) is tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate?
The canonical SMILES for tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate is Cc1cc(C(=O)OC(C)(C)C)c(F)cc1Oc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate?
The InChIKey is PXQUXBJJRVNADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-11-9-14(17(21)23-18(2,3)4)15(20)10-16(11)22-13-7-5-12(19)6-8-13/h5-10H,1-4H3.
What are the key properties of tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate?
tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate has a molecular weight of 336.79 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate is sourced from PubChem (CID 123353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).