[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate

C16H15NO2 — CID 44570320

IUPAC[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1ccnc2ccccc12
InChIInChI=1S/C16H15NO2/c1-3-7-15(19-16(18)4-2)13-10-11-17-14-9-6-5-8-12(13)14/h3-6,8-11,15H,1-2,7H2/t15-/m1/s1
InChIKeyAQPJTRMMSKXIBK-OAHLLOKOSA-N
MW253.30 g/mol
LogP3.58
Rot. Bonds5

About [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate

[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate (PubChem CID 44570320) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate
PubChem CID44570320
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)c1ccnc2ccccc12
InChIInChI=1S/C16H15NO2/c1-3-7-15(19-16(18)4-2)13-10-11-17-14-9-6-5-8-12(13)14/h3-6,8-11,15H,1-2,7H2/t15-/m1/s1
InChIKeyAQPJTRMMSKXIBK-OAHLLOKOSA-N
XLogP3.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate (CID 44570320) is [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)c1ccnc2ccccc12.
What is the InChIKey of [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate?
The InChIKey is AQPJTRMMSKXIBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15NO2/c1-3-7-15(19-16(18)4-2)13-10-11-17-14-9-6-5-8-12(13)14/h3-6,8-11,15H,1-2,7H2/t15-/m1/s1.
What are the key properties of [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate?
[(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-quinolin-4-ylbut-3-enyl] prop-2-enoate is sourced from PubChem (CID 44570320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).