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

C23H20O3 — CID 67737911

IUPAC3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCOC=CC(=O)O.Cc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H14.C4H6O3/c1-15-6-8-16(9-7-15)10-11-17-12-13-18-4-2-3-5-19(18)14-17;1-7-3-2-4(5)6/h2-9,12-14H,1H3;2-3H,1H3,(H,5,6)
InChIKeyHRNJVJXHBFOIJT-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.78
Rot. Bonds2

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

3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene (PubChem CID 67737911) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene
PubChem CID67737911
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCOC=CC(=O)O.Cc1ccc(C#Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H14.C4H6O3/c1-15-6-8-16(9-7-15)10-11-17-12-13-18-4-2-3-5-19(18)14-17;1-7-3-2-4(5)6/h2-9,12-14H,1H3;2-3H,1H3,(H,5,6)
InChIKeyHRNJVJXHBFOIJT-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.78
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-methylphenyl)ethynyl]naphthalene?
The IUPAC name of 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene (CID 67737911) is 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene?
The canonical SMILES for 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene is COC=CC(=O)O.Cc1ccc(C#Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene?
The InChIKey is HRNJVJXHBFOIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C4H6O3/c1-15-6-8-16(9-7-15)10-11-17-12-13-18-4-2-3-5-19(18)14-17;1-7-3-2-4(5)6/h2-9,12-14H,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene?
3-methoxyprop-2-enoic acid;2-[2-(4-methylphenyl)ethynyl]naphthalene has a molecular weight of 344.41 g/mol, XLogP of 4.78, 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-methylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 67737911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).