ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate

C25H29F2NO5 — CID 10718833

IUPACethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C25H29F2NO5/c1-5-28(6-2)24(29)13-17(4)18-11-12-22(23(14-18)33-16-25(30)31-7-3)32-15-19-20(26)9-8-10-21(19)27/h8-14H,5-7,15-16H2,1-4H3/b17-13+
InChIKeyVKKQQUJKYKKXIR-GHRIWEEISA-N
MW461.51 g/mol
LogP4.76
Rot. Bonds11

About ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate

ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate (PubChem CID 10718833) has the molecular formula C25H29F2NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate
PubChem CID10718833
Molecular FormulaC25H29F2NO5
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Nameethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1c(F)cccc1F
InChIInChI=1S/C25H29F2NO5/c1-5-28(6-2)24(29)13-17(4)18-11-12-22(23(14-18)33-16-25(30)31-7-3)32-15-19-20(26)9-8-10-21(19)27/h8-14H,5-7,15-16H2,1-4H3/b17-13+
InChIKeyVKKQQUJKYKKXIR-GHRIWEEISA-N
XLogP4.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate (CID 10718833) is ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate is CCOC(=O)COc1cc(/C(C)=C/C(=O)N(CC)CC)ccc1OCc1c(F)cccc1F.
What is the InChIKey of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate?
The InChIKey is VKKQQUJKYKKXIR-GHRIWEEISA-N. The full InChI is InChI=1S/C25H29F2NO5/c1-5-28(6-2)24(29)13-17(4)18-11-12-22(23(14-18)33-16-25(30)31-7-3)32-15-19-20(26)9-8-10-21(19)27/h8-14H,5-7,15-16H2,1-4H3/b17-13+.
What are the key properties of ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate?
ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate has a molecular weight of 461.51 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(2,6-difluorophenyl)methoxy]phenoxy]acetate is sourced from PubChem (CID 10718833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).