(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C18H15ClFNO3 — CID 6002526

IUPAC(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C18H15ClFNO3/c1-12(18(23)21-13-6-3-2-4-7-13)24-17(22)11-10-14-15(19)8-5-9-16(14)20/h2-12H,1H3,(H,21,23)/b11-10+
InChIKeyILNYSHLENQBVRQ-ZHACJKMWSA-N
MW347.77 g/mol
LogP4.06
Rot. Bonds5

About (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 6002526) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID6002526
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C18H15ClFNO3/c1-12(18(23)21-13-6-3-2-4-7-13)24-17(22)11-10-14-15(19)8-5-9-16(14)20/h2-12H,1H3,(H,21,23)/b11-10+
InChIKeyILNYSHLENQBVRQ-ZHACJKMWSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736399
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736398
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736329
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736361
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 18229889
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 55503436
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736365
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 6002526) is (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1c(F)cccc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is ILNYSHLENQBVRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-12(18(23)21-13-6-3-2-4-7-13)24-17(22)11-10-14-15(19)8-5-9-16(14)20/h2-12H,1H3,(H,21,23)/b11-10+.
What are the key properties of (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 347.77 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6002526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).