(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid

C28H23NO5 — CID 10434059

IUPAC(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO5/c30-25(29-19-18-20-4-2-1-3-5-20)16-10-21-6-12-23(13-7-21)27(33)28(34)24-14-8-22(9-15-24)11-17-26(31)32/h1-17H,18-19H2,(H,29,30)(H,31,32)/b16-10+,17-11+
InChIKeySDYJNDVUVCHGEU-OTYYAQKOSA-N
MW453.49 g/mol
LogP4.22
Rot. Bonds10

About (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid (PubChem CID 10434059) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid
PubChem CID10434059
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)NCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H23NO5/c30-25(29-19-18-20-4-2-1-3-5-20)16-10-21-6-12-23(13-7-21)27(33)28(34)24-14-8-22(9-15-24)11-17-26(31)32/h1-17H,18-19H2,(H,29,30)(H,31,32)/b16-10+,17-11+
InChIKeySDYJNDVUVCHGEU-OTYYAQKOSA-N
XLogP4.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-[(E)-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]benzamide
CID 110300693
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059
(E)-3-(3-amino-4-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 39384361
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792
(E)-3-(2,6-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 732568
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid (CID 10434059) is (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)C(=O)c2ccc(/C=C/C(=O)NCCc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid?
The InChIKey is SDYJNDVUVCHGEU-OTYYAQKOSA-N. The full InChI is InChI=1S/C28H23NO5/c30-25(29-19-18-20-4-2-1-3-5-20)16-10-21-6-12-23(13-7-21)27(33)28(34)24-14-8-22(9-15-24)11-17-26(31)32/h1-17H,18-19H2,(H,29,30)(H,31,32)/b16-10+,17-11+.
What are the key properties of (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid has a molecular weight of 453.49 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-oxo-2-[4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]acetyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10434059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).