(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid

C25H30N2O6 — CID 59467294

IUPAC(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
SMILESCCNc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1NCC
InChIInChI=1S/C25H30N2O6/c1-3-26-20-10-6-18(8-12-24(28)29)16-22(20)32-14-5-15-33-23-17-19(9-13-25(30)31)7-11-21(23)27-4-2/h6-13,16-17,26-27H,3-5,14-15H2,1-2H3,(H,28,29)(H,30,31)/b12-8+,13-9+
InChIKeyOWOSVFHBSXYCTL-QHKWOANTSA-N
MW454.52 g/mol
LogP4.59
Rot. Bonds14

About (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid

(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid (PubChem CID 59467294) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
PubChem CID59467294
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
SMILESCCNc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1NCC
InChIInChI=1S/C25H30N2O6/c1-3-26-20-10-6-18(8-12-24(28)29)16-22(20)32-14-5-15-33-23-17-19(9-13-25(30)31)7-11-21(23)27-4-2/h6-13,16-17,26-27H,3-5,14-15H2,1-2H3,(H,28,29)(H,30,31)/b12-8+,13-9+
InChIKeyOWOSVFHBSXYCTL-QHKWOANTSA-N
XLogP4.59
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)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

3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 89033549
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid (CID 59467294) is (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid is CCNc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1NCC.
What is the InChIKey of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid?
The InChIKey is OWOSVFHBSXYCTL-QHKWOANTSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-3-26-20-10-6-18(8-12-24(28)29)16-22(20)32-14-5-15-33-23-17-19(9-13-25(30)31)7-11-21(23)27-4-2/h6-13,16-17,26-27H,3-5,14-15H2,1-2H3,(H,28,29)(H,30,31)/b12-8+,13-9+.
What are the key properties of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid has a molecular weight of 454.52 g/mol, XLogP of 4.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 59467294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).