4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid

C20H21NO4 — CID 139019730

IUPAC4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)NC2CCOc3ccccc32)C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-13-6-8-14(9-7-13)16(20(23)24)12-19(22)21-17-10-11-25-18-5-3-2-4-15(17)18/h2-9,16-17H,10-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyOZLRDSSMSDRNGX-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.19
Rot. Bonds5

About 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid

4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 139019730) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID139019730
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)NC2CCOc3ccccc32)C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-13-6-8-14(9-7-13)16(20(23)24)12-19(22)21-17-10-11-25-18-5-3-2-4-15(17)18/h2-9,16-17H,10-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyOZLRDSSMSDRNGX-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid (CID 139019730) is 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(CC(=O)NC2CCOc3ccccc32)C(=O)O)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is OZLRDSSMSDRNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-6-8-14(9-7-13)16(20(23)24)12-19(22)21-17-10-11-25-18-5-3-2-4-15(17)18/h2-9,16-17H,10-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid?
4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-ylamino)-2-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 139019730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).