ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate

C18H23ClFNO2 — CID 22091370

IUPACethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C18H23ClFNO2/c1-5-23-18(22)16(20)12(4)14-9-13-7-6-8-21(11(2)3)17(13)15(19)10-14/h9-11H,5-8H2,1-4H3/b16-12+
InChIKeyQCKHCFPVVHXQNB-FOWTUZBSSA-N
MW339.84 g/mol
LogP4.76
Rot. Bonds4

About ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate

ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate (PubChem CID 22091370) has the molecular formula C18H23ClFNO2 and a molecular weight of 339.84 g/mol. Its IUPAC name is ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
PubChem CID22091370
Molecular FormulaC18H23ClFNO2
Molecular Weight339.84 g/mol
Exact Mass339.14
IUPAC Nameethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C
InChIInChI=1S/C18H23ClFNO2/c1-5-23-18(22)16(20)12(4)14-9-13-7-6-8-21(11(2)3)17(13)15(19)10-14/h9-11H,5-8H2,1-4H3/b16-12+
InChIKeyQCKHCFPVVHXQNB-FOWTUZBSSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate (CID 22091370) is ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1cc(Cl)c2c(c1)CCCN2C(C)C.
What is the InChIKey of ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate?
The InChIKey is QCKHCFPVVHXQNB-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H23ClFNO2/c1-5-23-18(22)16(20)12(4)14-9-13-7-6-8-21(11(2)3)17(13)15(19)10-14/h9-11H,5-8H2,1-4H3/b16-12+.
What are the key properties of ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate?
ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate has a molecular weight of 339.84 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(8-chloro-1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 22091370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).