4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid

C18H17NO4 — CID 22613025

IUPAC4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(C(=O)CC(=O)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-19(15-8-3-2-4-9-15)12-13-6-5-7-14(10-13)16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyIINUZLMGJDJYIC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.55
Rot. Bonds7

About 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid

4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid (PubChem CID 22613025) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
PubChem CID22613025
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(C(=O)CC(=O)C(=O)O)c1)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-19(15-8-3-2-4-9-15)12-13-6-5-7-14(10-13)16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyIINUZLMGJDJYIC-UHFFFAOYSA-N
XLogP2.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
2,4-dioxo-4-[3-(pyridin-2-ylmethyl)phenyl]butanoic acid
CID 22613036
3-[(N-methylanilino)methyl]benzaldehyde
CID 122476125
N-[4-[(N-methylanilino)methyl]phenyl]benzamide
CID 170063802
4-[3-[(4-fluoro-2-methylphenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613019
2,4-dioxo-4-[3-[[2-(trifluoromethyl)phenyl]methyl]phenyl]butanoic acid
CID 22613120
3-[benzyl(methyl)amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 110355481
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid (CID 22613025) is 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid is CN(Cc1cccc(C(=O)CC(=O)C(=O)O)c1)c1ccccc1.
What is the InChIKey of 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is IINUZLMGJDJYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(15-8-3-2-4-9-15)12-13-6-5-7-14(10-13)16(20)11-17(21)18(22)23/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).