methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate

C19H17NO6 — CID 177254221

IUPACmethyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H17NO6/c1-25-13-9-7-12(8-10-13)16(21)11-17(22)18(23)20-15-6-4-3-5-14(15)19(24)26-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyCTNGKLUBLSSENJ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.26
Rot. Bonds7

About methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate

methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate (PubChem CID 177254221) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate
PubChem CID177254221
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Namemethyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H17NO6/c1-25-13-9-7-12(8-10-13)16(21)11-17(22)18(23)20-15-6-4-3-5-14(15)19(24)26-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyCTNGKLUBLSSENJ-UHFFFAOYSA-N
XLogP2.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,4-bis(4-methoxyphenyl)-2,4-dioxobutanamide
CID 6424832
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
4-(4-methoxyphenyl)-N-(6-methyl-2-pyridinyl)-2,4-dioxobutanamide
CID 3075421
N-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 126458118
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
methyl 2-[[6-[(4-methoxybenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate (CID 177254221) is methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate?
The InChIKey is CTNGKLUBLSSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-25-13-9-7-12(8-10-13)16(21)11-17(22)18(23)20-15-6-4-3-5-14(15)19(24)26-2/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate?
methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate has a molecular weight of 355.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate is sourced from PubChem (CID 177254221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).