[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

C23H18F2N2O4 — CID 55737572

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O4/c24-17-7-10-21(20(25)13-17)27-22(28)15-31-23(29)11-6-16-4-8-19(9-5-16)30-14-18-3-1-2-12-26-18/h1-13H,14-15H2,(H,27,28)
InChIKeyFHYYEZJOQFHSOK-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.13
Rot. Bonds8

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 55737572) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID55737572
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O4/c24-17-7-10-21(20(25)13-17)27-22(28)15-31-23(29)11-6-16-4-8-19(9-5-16)30-14-18-3-1-2-12-26-18/h1-13H,14-15H2,(H,27,28)
InChIKeyFHYYEZJOQFHSOK-UHFFFAOYSA-N
XLogP4.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
[2-(cyclopentylamino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737778
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2468066
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 35777999

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate (CID 55737572) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is FHYYEZJOQFHSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c24-17-7-10-21(20(25)13-17)27-22(28)15-31-23(29)11-6-16-4-8-19(9-5-16)30-14-18-3-1-2-12-26-18/h1-13H,14-15H2,(H,27,28).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 424.40 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 55737572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).