(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid

C27H26ClNO4 — CID 19746259

IUPAC(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(Cl)c(OCc2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C27H26ClNO4/c1-29(15-14-20-8-4-2-5-9-20)25(30)18-22-16-23(12-13-26(31)32)27(24(28)17-22)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32)/b13-12+
InChIKeyXEMMPYMKENDJKL-OUKQBFOZSA-N
MW463.96 g/mol
LogP5.26
Rot. Bonds10

About (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 19746259) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID19746259
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1cc(Cl)c(OCc2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C27H26ClNO4/c1-29(15-14-20-8-4-2-5-9-20)25(30)18-22-16-23(12-13-26(31)32)27(24(28)17-22)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32)/b13-12+
InChIKeyXEMMPYMKENDJKL-OUKQBFOZSA-N
XLogP5.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid (CID 19746259) is (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cc1cc(Cl)c(OCc2ccccc2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is XEMMPYMKENDJKL-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-29(15-14-20-8-4-2-5-9-20)25(30)18-22-16-23(12-13-26(31)32)27(24(28)17-22)33-19-21-10-6-3-7-11-21/h2-13,16-17H,14-15,18-19H2,1H3,(H,31,32)/b13-12+.
What are the key properties of (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 463.96 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 19746259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).