[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate

C21H17NO2 — CID 67642665

IUPAC[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C21H17NO2/c1-15(2)21(23)24-18-11-8-16(9-12-18)7-10-17-13-14-22-20-6-4-3-5-19(17)20/h3-14H,1H2,2H3
InChIKeyIVWBRSFWUQCEBP-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.89
Rot. Bonds4

About [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate

[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate (PubChem CID 67642665) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate
PubChem CID67642665
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccnc3ccccc23)cc1
InChIInChI=1S/C21H17NO2/c1-15(2)21(23)24-18-11-8-16(9-12-18)7-10-17-13-14-22-20-6-4-3-5-19(17)20/h3-14H,1H2,2H3
InChIKeyIVWBRSFWUQCEBP-UHFFFAOYSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate (CID 67642665) is [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C=Cc2ccnc3ccccc23)cc1.
What is the InChIKey of [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is IVWBRSFWUQCEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-15(2)21(23)24-18-11-8-16(9-12-18)7-10-17-13-14-22-20-6-4-3-5-19(17)20/h3-14H,1H2,2H3.
What are the key properties of [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate?
[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67642665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).