[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C20H18ClNO4 — CID 7786854

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-13(23)15-7-10-17(11-8-15)22-20(25)14(2)26-19(24)12-9-16-5-3-4-6-18(16)21/h3-12,14H,1-2H3,(H,22,25)/b12-9+/t14-/m1/s1
InChIKeyACSFAWMTAAGUQH-BRADTZPFSA-N
MW371.82 g/mol
LogP4.13
Rot. Bonds6

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7786854) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7786854
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-13(23)15-7-10-17(11-8-15)22-20(25)14(2)26-19(24)12-9-16-5-3-4-6-18(16)21/h3-12,14H,1-2H3,(H,22,25)/b12-9+/t14-/m1/s1
InChIKeyACSFAWMTAAGUQH-BRADTZPFSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.13
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

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 3895054
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 42974528
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786993

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7786854) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is ACSFAWMTAAGUQH-BRADTZPFSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-13(23)15-7-10-17(11-8-15)22-20(25)14(2)26-19(24)12-9-16-5-3-4-6-18(16)21/h3-12,14H,1-2H3,(H,22,25)/b12-9+/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 371.82 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7786854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).