[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate

C27H23ClN2O6 — CID 3827274

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN2O6/c1-35-22-13-7-18(8-14-22)15-23(30-26(33)20-5-3-2-4-6-20)27(34)29-16-25(32)36-17-24(31)19-9-11-21(28)12-10-19/h2-15H,16-17H2,1H3,(H,29,34)(H,30,33)
InChIKeyQTNHSWUBHPGMIG-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.66
Rot. Bonds10

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate (PubChem CID 3827274) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
PubChem CID3827274
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN2O6/c1-35-22-13-7-18(8-14-22)15-23(30-26(33)20-5-3-2-4-6-20)27(34)29-16-25(32)36-17-24(31)19-9-11-21(28)12-10-19/h2-15H,16-17H2,1H3,(H,29,34)(H,30,33)
InChIKeyQTNHSWUBHPGMIG-UHFFFAOYSA-N
XLogP3.66
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate (CID 3827274) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is QTNHSWUBHPGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-35-22-13-7-18(8-14-22)15-23(30-26(33)20-5-3-2-4-6-20)27(34)29-16-25(32)36-17-24(31)19-9-11-21(28)12-10-19/h2-15H,16-17H2,1H3,(H,29,34)(H,30,33).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 506.94 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 3827274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).