[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate

C24H21FN2O4 — CID 166205977

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1
InChIInChI=1S/C24H21FN2O4/c1-16-5-3-6-19(13-16)27-24(29)17(2)30-23(28)11-9-18-8-10-22(21(25)14-18)31-20-7-4-12-26-15-20/h3-15,17H,1-2H3,(H,27,29)/b11-9+
InChIKeyQIQGTYOAOSFGHF-PKNBQFBNSA-N
MW420.44 g/mol
LogP4.91
Rot. Bonds7

About [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate

[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate (PubChem CID 166205977) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
PubChem CID166205977
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1
InChIInChI=1S/C24H21FN2O4/c1-16-5-3-6-19(13-16)27-24(29)17(2)30-23(28)11-9-18-8-10-22(21(25)14-18)31-20-7-4-12-26-15-20/h3-15,17H,1-2H3,(H,27,29)/b11-9+
InChIKeyQIQGTYOAOSFGHF-PKNBQFBNSA-N
XLogP4.91
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.91
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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726557
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
[2-(2-methoxy-5-methylphenyl)-2-oxoethyl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 166206002
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
(E)-N-[1-(2,6-difluorophenyl)-1-hydroxypropan-2-yl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 166229813
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001264
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate (CID 166205977) is [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate is Cc1cccc(NC(=O)C(C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
The InChIKey is QIQGTYOAOSFGHF-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-16-5-3-6-19(13-16)27-24(29)17(2)30-23(28)11-9-18-8-10-22(21(25)14-18)31-20-7-4-12-26-15-20/h3-15,17H,1-2H3,(H,27,29)/b11-9+.
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate has a molecular weight of 420.44 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 166205977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).