benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C22H25NO2 — CID 67625561

IUPACbenzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC/C=C/C1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H25NO2/c1-2-3-5-12-19-15-20-13-8-9-14-21(20)23(16-19)22(24)25-17-18-10-6-4-7-11-18/h4-14,19H,2-3,15-17H2,1H3/b12-5+
InChIKeyILNHMVNWMWWRFN-LFYBBSHMSA-N
MW335.45 g/mol
LogP5.36
Rot. Bonds5

About benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 67625561) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID67625561
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namebenzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC/C=C/C1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H25NO2/c1-2-3-5-12-19-15-20-13-8-9-14-21(20)23(16-19)22(24)25-17-18-10-6-4-7-11-18/h4-14,19H,2-3,15-17H2,1H3/b12-5+
InChIKeyILNHMVNWMWWRFN-LFYBBSHMSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 67625561) is benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CCC/C=C/C1Cc2ccccc2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ILNHMVNWMWWRFN-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-3-5-12-19-15-20-13-8-9-14-21(20)23(16-19)22(24)25-17-18-10-6-4-7-11-18/h4-14,19H,2-3,15-17H2,1H3/b12-5+.
What are the key properties of benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 67625561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).