[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C22H17ClINO4 — CID 6282314

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(OC(=O)/C=C/c2ccc(I)o2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClINO4/c1-14-7-8-16(13-18(14)23)25-22(27)21(15-5-3-2-4-6-15)29-20(26)12-10-17-9-11-19(24)28-17/h2-13,21H,1H3,(H,25,27)/b12-10+
InChIKeyQAPSSGZPNVAMSB-ZRDIBKRKSA-N
MW521.74 g/mol
LogP5.78
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 6282314) has the molecular formula C22H17ClINO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID6282314
Molecular FormulaC22H17ClINO4
Molecular Weight521.74 g/mol
Exact Mass520.99
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(OC(=O)/C=C/c2ccc(I)o2)c2ccccc2)cc1Cl
InChIInChI=1S/C22H17ClINO4/c1-14-7-8-16(13-18(14)23)25-22(27)21(15-5-3-2-4-6-15)29-20(26)12-10-17-9-11-19(24)28-17/h2-13,21H,1H3,(H,25,27)/b12-10+
InChIKeyQAPSSGZPNVAMSB-ZRDIBKRKSA-N
XLogP5.78
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2436264
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2424908
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2402513
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5198163
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5022068
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3591776
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 6282314) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is Cc1ccc(NC(=O)C(OC(=O)/C=C/c2ccc(I)o2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is QAPSSGZPNVAMSB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17ClINO4/c1-14-7-8-16(13-18(14)23)25-22(27)21(15-5-3-2-4-6-15)29-20(26)12-10-17-9-11-19(24)28-17/h2-13,21H,1H3,(H,25,27)/b12-10+.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 521.74 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6282314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).