3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene

C22H18O3 — CID 67737922

IUPAC3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene
SMILESC(#Cc1ccc2ccccc2c1)c1ccccc1.COC=CC(=O)O
InChIInChI=1S/C18H12.C4H6O3/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;1-7-3-2-4(5)6/h1-9,12-14H;2-3H,1H3,(H,5,6)
InChIKeyBSYRTEZSAACQFH-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.47
Rot. Bonds2

About 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene

3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene (PubChem CID 67737922) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene
PubChem CID67737922
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene
SMILESC(#Cc1ccc2ccccc2c1)c1ccccc1.COC=CC(=O)O
InChIInChI=1S/C18H12.C4H6O3/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;1-7-3-2-4(5)6/h1-9,12-14H;2-3H,1H3,(H,5,6)
InChIKeyBSYRTEZSAACQFH-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.47
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-phenylethynyl)naphthalene?
The IUPAC name of 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene (CID 67737922) is 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene.
What is the SMILES notation for 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene?
The canonical SMILES for 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene is C(#Cc1ccc2ccccc2c1)c1ccccc1.COC=CC(=O)O.
What is the InChIKey of 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene?
The InChIKey is BSYRTEZSAACQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C4H6O3/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16;1-7-3-2-4(5)6/h1-9,12-14H;2-3H,1H3,(H,5,6).
What are the key properties of 3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene?
3-methoxyprop-2-enoic acid;2-(2-phenylethynyl)naphthalene has a molecular weight of 330.38 g/mol, XLogP of 4.47, 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-phenylethynyl)naphthalene is sourced from PubChem (CID 67737922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).