3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid

C19H21NO5 — CID 146134636

IUPAC3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(-c2cc(NC(=O)C(C)(C)C(=O)O)ccc2OC)cc1
InChIInChI=1S/C19H21NO5/c1-19(2,18(22)23)17(21)20-13-7-10-16(25-4)15(11-13)12-5-8-14(24-3)9-6-12/h5-11H,1-4H3,(H,20,21)(H,22,23)
InChIKeyJSVXEUTUAWXKLP-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.42
Rot. Bonds6

About 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid

3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 146134636) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID146134636
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCOc1ccc(-c2cc(NC(=O)C(C)(C)C(=O)O)ccc2OC)cc1
InChIInChI=1S/C19H21NO5/c1-19(2,18(22)23)17(21)20-13-7-10-16(25-4)15(11-13)12-5-8-14(24-3)9-6-12/h5-11H,1-4H3,(H,20,21)(H,22,23)
InChIKeyJSVXEUTUAWXKLP-UHFFFAOYSA-N
XLogP3.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969408
2-(4-ethoxyphenoxy)-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 8745409
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150
N-[4-methoxy-3-(4-methoxyphenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8744983
2-(3-fluorophenyl)-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 8745498
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664
N-(3,4-dimethoxyphenyl)-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969501
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
1-[4-(2,5-dimethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039519
2-amino-N-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride
CID 56832266

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid (CID 146134636) is 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid is COc1ccc(-c2cc(NC(=O)C(C)(C)C(=O)O)ccc2OC)cc1.
What is the InChIKey of 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is JSVXEUTUAWXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(2,18(22)23)17(21)20-13-7-10-16(25-4)15(11-13)12-5-8-14(24-3)9-6-12/h5-11H,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(4-methoxyphenyl)anilino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 146134636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).