4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

C20H27NO6 — CID 15818806

IUPAC4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)CCN(CCCOC)C(=O)/C(C)=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27NO6/c1-4-27-18(22)10-12-21(11-5-13-26-3)19(23)15(2)14-16-6-8-17(9-7-16)20(24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,25)/b15-14+
InChIKeyYVQLGRQUGQQIQG-CCEZHUSRSA-N
MW377.44 g/mol
LogP2.61
Rot. Bonds11

About 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 15818806) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
PubChem CID15818806
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)CCN(CCCOC)C(=O)/C(C)=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H27NO6/c1-4-27-18(22)10-12-21(11-5-13-26-3)19(23)15(2)14-16-6-8-17(9-7-16)20(24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,25)/b15-14+
InChIKeyYVQLGRQUGQQIQG-CCEZHUSRSA-N
XLogP2.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (CID 15818806) is 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is CCOC(=O)CCN(CCCOC)C(=O)/C(C)=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is YVQLGRQUGQQIQG-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H27NO6/c1-4-27-18(22)10-12-21(11-5-13-26-3)19(23)15(2)14-16-6-8-17(9-7-16)20(24)25/h6-9,14H,4-5,10-13H2,1-3H3,(H,24,25)/b15-14+.
What are the key properties of 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 15818806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).