[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate

C26H25FN2O3 — CID 5175698

IUPAC[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C26H25FN2O3/c1-19(2)29(23-9-4-3-5-10-23)24-14-12-22(13-15-24)28-25(30)18-32-26(31)16-11-20-7-6-8-21(27)17-20/h3-17,19H,18H2,1-2H3,(H,28,30)
InChIKeyAUTYSBPLCFSOEA-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.57
Rot. Bonds8

About [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 5175698) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
PubChem CID5175698
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C26H25FN2O3/c1-19(2)29(23-9-4-3-5-10-23)24-14-12-22(13-15-24)28-25(30)18-32-26(31)16-11-20-7-6-8-21(27)17-20/h3-17,19H,18H2,1-2H3,(H,28,30)
InChIKeyAUTYSBPLCFSOEA-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4655186
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6012564
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230946
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021316
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630002
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630065
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate (CID 5175698) is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate is CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)C=Cc2cccc(F)c2)cc1.
What is the InChIKey of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is AUTYSBPLCFSOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-19(2)29(23-9-4-3-5-10-23)24-14-12-22(13-15-24)28-25(30)18-32-26(31)16-11-20-7-6-8-21(27)17-20/h3-17,19H,18H2,1-2H3,(H,28,30).
What are the key properties of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate?
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 432.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 5175698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).