(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate

C15H15F2NO3 — CID 91166821

IUPAC(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1c2c(ccc(F)c2F)N=CC1(C)C
InChIInChI=1S/C15H15F2NO3/c1-4-7-20-14(19)21-13-11-10(18-8-15(13,2)3)6-5-9(16)12(11)17/h4-6,8,13H,1,7H2,2-3H3
InChIKeyBKZLSBQJPQGUIT-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.09
Rot. Bonds3

About (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate

(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate (PubChem CID 91166821) has the molecular formula C15H15F2NO3 and a molecular weight of 295.29 g/mol. Its IUPAC name is (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate
PubChem CID91166821
Molecular FormulaC15H15F2NO3
Molecular Weight295.29 g/mol
Exact Mass295.10
IUPAC Name(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1c2c(ccc(F)c2F)N=CC1(C)C
InChIInChI=1S/C15H15F2NO3/c1-4-7-20-14(19)21-13-11-10(18-8-15(13,2)3)6-5-9(16)12(11)17/h4-6,8,13H,1,7H2,2-3H3
InChIKeyBKZLSBQJPQGUIT-UHFFFAOYSA-N
XLogP4.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate?
The IUPAC name of (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate (CID 91166821) is (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate.
What is the SMILES notation for (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate?
The canonical SMILES for (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate is C=CCOC(=O)OC1c2c(ccc(F)c2F)N=CC1(C)C.
What is the InChIKey of (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate?
The InChIKey is BKZLSBQJPQGUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-4-7-20-14(19)21-13-11-10(18-8-15(13,2)3)6-5-9(16)12(11)17/h4-6,8,13H,1,7H2,2-3H3.
What are the key properties of (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate?
(5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate has a molecular weight of 295.29 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoro-3,3-dimethyl-4H-quinolin-4-yl) prop-2-enyl carbonate is sourced from PubChem (CID 91166821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).