ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate

C21H21ClF2N4O5 — CID 15079657

IUPACethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2cc(-n3nnn(CCCF)c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C21H21ClF2N4O5/c1-3-31-20(29)13(2)32-14-5-7-15(8-6-14)33-19-12-18(17(24)11-16(19)22)28-21(30)27(25-26-28)10-4-9-23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyLMBBAOVQVCRJIK-UHFFFAOYSA-N
MW482.87 g/mol
LogP3.70
Rot. Bonds10

About ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate

ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate (PubChem CID 15079657) has the molecular formula C21H21ClF2N4O5 and a molecular weight of 482.87 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate
PubChem CID15079657
Molecular FormulaC21H21ClF2N4O5
Molecular Weight482.87 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2cc(-n3nnn(CCCF)c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C21H21ClF2N4O5/c1-3-31-20(29)13(2)32-14-5-7-15(8-6-14)33-19-12-18(17(24)11-16(19)22)28-21(30)27(25-26-28)10-4-9-23/h5-8,11-13H,3-4,9-10H2,1-2H3
InChIKeyLMBBAOVQVCRJIK-UHFFFAOYSA-N
XLogP3.70
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate (CID 15079657) is ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Oc2cc(-n3nnn(CCCF)c3=O)c(F)cc2Cl)cc1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate?
The InChIKey is LMBBAOVQVCRJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O5/c1-3-31-20(29)13(2)32-14-5-7-15(8-6-14)33-19-12-18(17(24)11-16(19)22)28-21(30)27(25-26-28)10-4-9-23/h5-8,11-13H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate?
ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate has a molecular weight of 482.87 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxotetrazol-1-yl]phenoxy]phenoxy]propanoate is sourced from PubChem (CID 15079657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).