ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate

C16H15F2NO3 — CID 10470454

IUPACethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate
SMILESC=CCOc1c(C(=O)OCC)c(C)nc2c(F)c(F)ccc12
InChIInChI=1S/C16H15F2NO3/c1-4-8-22-15-10-6-7-11(17)13(18)14(10)19-9(3)12(15)16(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3
InChIKeyUESQVHRVFRMUDA-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.56
Rot. Bonds5

About ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate

ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate (PubChem CID 10470454) has the molecular formula C16H15F2NO3 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate
PubChem CID10470454
Molecular FormulaC16H15F2NO3
Molecular Weight307.30 g/mol
Exact Mass307.10
IUPAC Nameethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate
SMILESC=CCOc1c(C(=O)OCC)c(C)nc2c(F)c(F)ccc12
InChIInChI=1S/C16H15F2NO3/c1-4-8-22-15-10-6-7-11(17)13(18)14(10)19-9(3)12(15)16(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3
InChIKeyUESQVHRVFRMUDA-UHFFFAOYSA-N
XLogP3.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.56
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 ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate (CID 10470454) is ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate is C=CCOc1c(C(=O)OCC)c(C)nc2c(F)c(F)ccc12.
What is the InChIKey of ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate?
The InChIKey is UESQVHRVFRMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3/c1-4-8-22-15-10-6-7-11(17)13(18)14(10)19-9(3)12(15)16(20)21-5-2/h4,6-7H,1,5,8H2,2-3H3.
What are the key properties of ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate?
ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-difluoro-2-methyl-4-prop-2-enoxyquinoline-3-carboxylate is sourced from PubChem (CID 10470454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).