(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate

C18H16ClNO3 — CID 4092648

IUPAC(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-13(18(22)20-16-5-3-2-4-6-16)23-17(21)12-9-14-7-10-15(19)11-8-14/h2-13H,1H3,(H,20,22)
InChIKeyLMXUFCOWXHDOIQ-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.92
Rot. Bonds5

About (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate

(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4092648) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4092648
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16ClNO3/c1-13(18(22)20-16-5-3-2-4-6-16)23-17(21)12-9-14-7-10-15(19)11-8-14/h2-13H,1H3,(H,20,22)
InChIKeyLMXUFCOWXHDOIQ-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.92
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

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868011
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate (CID 4092648) is (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate is CC(OC(=O)C=Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is LMXUFCOWXHDOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-13(18(22)20-16-5-3-2-4-6-16)23-17(21)12-9-14-7-10-15(19)11-8-14/h2-13H,1H3,(H,20,22).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate?
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 329.78 g/mol, XLogP of 3.92, 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) 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4092648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).