4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid

C19H22O4 — CID 18323583

IUPAC4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(C)(C)C(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C19H22O4/c1-18(2,19(3,4)17(21)22)16(20)14-10-11-15(23-5)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,22)
InChIKeyTYNADUPAJKLWNB-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.17
Rot. Bonds5

About 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid

4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid (PubChem CID 18323583) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
PubChem CID18323583
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(C)(C)C(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C19H22O4/c1-18(2,19(3,4)17(21)22)16(20)14-10-11-15(23-5)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,22)
InChIKeyTYNADUPAJKLWNB-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
CID 56993701
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
1-(4-methoxynaphthalen-1-yl)-2-methylsulfanylethanone
CID 147751459
(4-methoxynaphthalen-1-yl)-(2-methylcyclopropyl)methanone
CID 43340021
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040
[1-(4-methoxynaphthalen-1-yl)ethylideneamino] acetate
CID 59148511
N-cyclopropyl-4-methoxynaphthalene-1-carboxamide
CID 27537333
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 41470143
(4-methoxynaphthalen-1-yl)-(1-methylcyclohexyl)methanone
CID 106826561
N-(2-chlorophenyl)-4-methoxynaphthalene-1-carboxamide
CID 110169740
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
CID 149125335

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid (CID 18323583) is 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid is COc1ccc(C(=O)C(C)(C)C(C)(C)C(=O)O)c2ccccc12.
What is the InChIKey of 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid?
The InChIKey is TYNADUPAJKLWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-18(2,19(3,4)17(21)22)16(20)14-10-11-15(23-5)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,22).
What are the key properties of 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid?
4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid is sourced from PubChem (CID 18323583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).