4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid

C15H11F3O3 — CID 56993701

IUPAC4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C15H11F3O3/c1-21-13-7-6-10(9-4-2-3-5-11(9)13)12(8-14(19)20)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyWDJHMIYPGTXVFO-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.88
Rot. Bonds3

About 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid

4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid (PubChem CID 56993701) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
PubChem CID56993701
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid
SMILESCOc1ccc(C(=CC(=O)O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C15H11F3O3/c1-21-13-7-6-10(9-4-2-3-5-11(9)13)12(8-14(19)20)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyWDJHMIYPGTXVFO-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxynaphthalen-1-yl)-2,2,3,3-tetramethyl-4-oxobutanoic acid
CID 18323583
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
[2-(4-methoxynaphthalen-1-yl)-2-oxoethyl]-methyl-(trifluoromethyl)sulfanium;methylsulfanylmethane
CID 171929339
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)-(1-methylcyclohexyl)methanone
CID 106826561
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
CID 87569086
(4-methoxynaphthalen-1-yl)-(2-methylcyclopropyl)methanone
CID 43340021
2,3,4-trimethoxy-N-methyl-N-phenylbenzamide
CID 51161127
[1-(4-methoxynaphthalen-1-yl)ethylideneamino] acetate
CID 59148511
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid (CID 56993701) is 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid is COc1ccc(C(=CC(=O)O)C(F)(F)F)c2ccccc12.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid?
The InChIKey is WDJHMIYPGTXVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c1-21-13-7-6-10(9-4-2-3-5-11(9)13)12(8-14(19)20)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid?
4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid has a molecular weight of 296.24 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methoxynaphthalen-1-yl)but-2-enoic acid is sourced from PubChem (CID 56993701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).