3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid

C13H13F2NO4 — CID 79887974

IUPAC3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)COc1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H13F2NO4/c1-2-16-11(17)7-20-13-9(14)5-8(6-10(13)15)3-4-12(18)19/h3-6H,2,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBXDNPESTANZJHN-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.58
Rot. Bonds6

About 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid

3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 79887974) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID79887974
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCCNC(=O)COc1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C13H13F2NO4/c1-2-16-11(17)7-20-13-9(14)5-8(6-10(13)15)3-4-12(18)19/h3-6H,2,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBXDNPESTANZJHN-UHFFFAOYSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
2-[4-(aminomethyl)-2,6-difluorophenoxy]-N-ethylacetamide
CID 79887348
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 43267848
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid (CID 79887974) is 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid is CCNC(=O)COc1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is BXDNPESTANZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-2-16-11(17)7-20-13-9(14)5-8(6-10(13)15)3-4-12(18)19/h3-6H,2,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79887974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).