ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate

C17H16ClFO5 — CID 67228085

IUPACethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1Oc1ccc(OCOC)cc1Cl
InChIInChI=1S/C17H16ClFO5/c1-3-22-17(20)13-6-4-11(19)8-16(13)24-15-7-5-12(9-14(15)18)23-10-21-2/h4-9H,3,10H2,1-2H3
InChIKeyXBNXVNHTHMSEGU-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.43
Rot. Bonds7

About ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate

ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate (PubChem CID 67228085) has the molecular formula C17H16ClFO5 and a molecular weight of 354.76 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
PubChem CID67228085
Molecular FormulaC17H16ClFO5
Molecular Weight354.76 g/mol
Exact Mass354.07
IUPAC Nameethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)cc1Oc1ccc(OCOC)cc1Cl
InChIInChI=1S/C17H16ClFO5/c1-3-22-17(20)13-6-4-11(19)8-16(13)24-15-7-5-12(9-14(15)18)23-10-21-2/h4-9H,3,10H2,1-2H3
InChIKeyXBNXVNHTHMSEGU-UHFFFAOYSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
CID 63423263
ethyl 5-(methoxymethoxy)-2-(oxiran-2-ylmethoxy)benzoate
CID 86623600
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 2-(3,4-dihydroisoquinolin-5-yloxy)-4-fluorobenzoate
CID 150589038
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
1-[2-(2-chloro-4-fluorophenoxy)phenyl]propan-1-one
CID 112677592
ethyl 2-(2,3-dichlorophenyl)-5-fluorobenzoate
CID 118809533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate?
The IUPAC name of ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate (CID 67228085) is ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate is CCOC(=O)c1ccc(F)cc1Oc1ccc(OCOC)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate?
The InChIKey is XBNXVNHTHMSEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO5/c1-3-22-17(20)13-6-4-11(19)8-16(13)24-15-7-5-12(9-14(15)18)23-10-21-2/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate?
ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate has a molecular weight of 354.76 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate is sourced from PubChem (CID 67228085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).