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

C27H27NO3 — CID 10621675

IUPAC(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
SMILESC/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)ccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C27H27NO3/c1-20(27(30)31)17-24-18-22(13-14-25(24)23-11-7-4-8-12-23)19-26(29)28(2)16-15-21-9-5-3-6-10-21/h3-14,17-18H,15-16,19H2,1-2H3,(H,30,31)/b20-17+
InChIKeyJERHUSLXPUAOKH-LVZFUZTISA-N
MW413.52 g/mol
LogP5.09
Rot. Bonds8

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

(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid (PubChem CID 10621675) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
PubChem CID10621675
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid
SMILESC/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)ccc1-c1ccccc1)C(=O)O
InChIInChI=1S/C27H27NO3/c1-20(27(30)31)17-24-18-22(13-14-25(24)23-11-7-4-8-12-23)19-26(29)28(2)16-15-21-9-5-3-6-10-21/h3-14,17-18H,15-16,19H2,1-2H3,(H,30,31)/b20-17+
InChIKeyJERHUSLXPUAOKH-LVZFUZTISA-N
XLogP5.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid (CID 10621675) is (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid is C/C(=C\c1cc(CC(=O)N(C)CCc2ccccc2)ccc1-c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
The InChIKey is JERHUSLXPUAOKH-LVZFUZTISA-N. The full InChI is InChI=1S/C27H27NO3/c1-20(27(30)31)17-24-18-22(13-14-25(24)23-11-7-4-8-12-23)19-26(29)28(2)16-15-21-9-5-3-6-10-21/h3-14,17-18H,15-16,19H2,1-2H3,(H,30,31)/b20-17+.
What are the key properties of (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid?
(E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 10621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).