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

C20H27NO6 — CID 54529719

IUPAC4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)CCN(CCCOC)C(=O)C(C)=Cc1ccc(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)
InChIKeyYVQLGRQUGQQIQG-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.61
Rot. Bonds11

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

4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54529719) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
PubChem CID54529719
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)CCN(CCCOC)C(=O)C(C)=Cc1ccc(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)
InChIKeyYVQLGRQUGQQIQG-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid (CID 54529719) is 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[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)=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is YVQLGRQUGQQIQG-UHFFFAOYSA-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).
What are the key properties of 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid?
4-[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-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54529719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).