[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C19H18ClNO3 — CID 7786960

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO3/c1-13-6-5-8-16(12-13)21-19(23)14(2)24-18(22)11-10-15-7-3-4-9-17(15)20/h3-12,14H,1-2H3,(H,21,23)/b11-10+/t14-/m0/s1
InChIKeyQCWOORNXARTVEO-VNDWYCCKSA-N
MW343.81 g/mol
LogP4.23
Rot. Bonds5

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7786960) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7786960
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO3/c1-13-6-5-8-16(12-13)21-19(23)14(2)24-18(22)11-10-15-7-3-4-9-17(15)20/h3-12,14H,1-2H3,(H,21,23)/b11-10+/t14-/m0/s1
InChIKeyQCWOORNXARTVEO-VNDWYCCKSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.23
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-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881444
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721513
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 46620445
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[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 [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7786960) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is QCWOORNXARTVEO-VNDWYCCKSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-13-6-5-8-16(12-13)21-19(23)14(2)24-18(22)11-10-15-7-3-4-9-17(15)20/h3-12,14H,1-2H3,(H,21,23)/b11-10+/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 343.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7786960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).