3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

C23H17F3O3 — CID 67737928

IUPAC3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCOC=CC(=O)O.FC(F)(F)c1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H11F3.C4H6O3/c20-19(21,22)18-11-8-14(9-12-18)5-6-15-7-10-16-3-1-2-4-17(16)13-15;1-7-3-2-4(5)6/h1-4,7-13H;2-3H,1H3,(H,5,6)
InChIKeyXOZBHVQOBQPVMY-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.49
Rot. Bonds2

About 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene

3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (PubChem CID 67737928) has the molecular formula C23H17F3O3 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
PubChem CID67737928
Molecular FormulaC23H17F3O3
Molecular Weight398.38 g/mol
Exact Mass398.11
IUPAC Name3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
SMILESCOC=CC(=O)O.FC(F)(F)c1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H11F3.C4H6O3/c20-19(21,22)18-11-8-14(9-12-18)5-6-15-7-10-16-3-1-2-4-17(16)13-15;1-7-3-2-4(5)6/h1-4,7-13H;2-3H,1H3,(H,5,6)
InChIKeyXOZBHVQOBQPVMY-UHFFFAOYSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene (CID 67737928) is 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is COC=CC(=O)O.FC(F)(F)c1ccc(C#Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
The InChIKey is XOZBHVQOBQPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3.C4H6O3/c20-19(21,22)18-11-8-14(9-12-18)5-6-15-7-10-16-3-1-2-4-17(16)13-15;1-7-3-2-4(5)6/h1-4,7-13H;2-3H,1H3,(H,5,6).
What are the key properties of 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene?
3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene has a molecular weight of 398.38 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyprop-2-enoic acid;2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 67737928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).