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

C26H25NO3 — CID 11795222

IUPAC(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C26H25NO3/c1-27(17-16-20-8-4-2-5-9-20)25(28)19-21-12-14-24(22-10-6-3-7-11-22)23(18-21)13-15-26(29)30/h2-15,18H,16-17,19H2,1H3,(H,29,30)/b15-13+
InChIKeyOYGLCIBRSPTZAL-FYWRMAATSA-N
MW399.49 g/mol
LogP4.70
Rot. Bonds8

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

(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid (PubChem CID 11795222) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
PubChem CID11795222
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
SMILESCN(CCc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C26H25NO3/c1-27(17-16-20-8-4-2-5-9-20)25(28)19-21-12-14-24(22-10-6-3-7-11-22)23(18-21)13-15-26(29)30/h2-15,18H,16-17,19H2,1H3,(H,29,30)/b15-13+
InChIKeyOYGLCIBRSPTZAL-FYWRMAATSA-N
XLogP4.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
(E)-3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]prop-2-enoic acid
CID 10837218
3-[4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalen-2-yl]propanoic acid
CID 10599697
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 142412627
(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
CID 10621675
(E)-3-{3-[(Methyl-phenethyl-carbamoyl)-methyl]-phenyl}-acrylic acid
CID 44348541
2-[4-[[Butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 162646206
2-[4-[[Benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[Butyl-(2-phenylacetyl)amino]methyl]phenyl]benzoic acid
CID 162666345
2-[4-[[(3-Methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 23080067

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid (CID 11795222) is (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid is CN(CCc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The InChIKey is OYGLCIBRSPTZAL-FYWRMAATSA-N. The full InChI is InChI=1S/C26H25NO3/c1-27(17-16-20-8-4-2-5-9-20)25(28)19-21-12-14-24(22-10-6-3-7-11-22)23(18-21)13-15-26(29)30/h2-15,18H,16-17,19H2,1H3,(H,29,30)/b15-13+.
What are the key properties of (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 11795222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).