3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

C26H25NO6 — CID 505598

IUPAC3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H25NO6/c1-26(2,3)33-25(32)22(28)15-23(29)27(21-10-6-9-20(14-21)24(30)31)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3,(H,30,31)
InChIKeyAMKWBQJQFPXIFG-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.37
Rot. Bonds7

About 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid

3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (PubChem CID 505598) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
PubChem CID505598
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H25NO6/c1-26(2,3)33-25(32)22(28)15-23(29)27(21-10-6-9-20(14-21)24(30)31)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3,(H,30,31)
InChIKeyAMKWBQJQFPXIFG-UHFFFAOYSA-N
XLogP4.37
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid (CID 505598) is 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
The InChIKey is AMKWBQJQFPXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-26(2,3)33-25(32)22(28)15-23(29)27(21-10-6-9-20(14-21)24(30)31)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3,(H,30,31).
What are the key properties of 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid?
3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 505598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).