ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate

C16H19FO3 — CID 170796909

IUPACethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)ccc1OCC1CC1
InChIInChI=1S/C16H19FO3/c1-2-19-16(18)5-3-4-13-10-14(17)8-9-15(13)20-11-12-6-7-12/h3-4,8-10,12H,2,5-7,11H2,1H3
InChIKeyJCEZBUIGFUNHRI-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.58
Rot. Bonds7

About ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate

ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate (PubChem CID 170796909) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate
PubChem CID170796909
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(F)ccc1OCC1CC1
InChIInChI=1S/C16H19FO3/c1-2-19-16(18)5-3-4-13-10-14(17)8-9-15(13)20-11-12-6-7-12/h3-4,8-10,12H,2,5-7,11H2,1H3
InChIKeyJCEZBUIGFUNHRI-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate (CID 170796909) is ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate is CCOC(=O)CC=Cc1cc(F)ccc1OCC1CC1.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate?
The InChIKey is JCEZBUIGFUNHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-2-19-16(18)5-3-4-13-10-14(17)8-9-15(13)20-11-12-6-7-12/h3-4,8-10,12H,2,5-7,11H2,1H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate?
ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate has a molecular weight of 278.32 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]but-3-enoate is sourced from PubChem (CID 170796909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).