ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate

C19H17F2N3O4 — CID 67083765

IUPACethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(OC)c(OC)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C19H17F2N3O4/c1-4-28-19(25)18-17(22-13-6-5-10(20)7-12(13)21)11-8-15(26-2)16(27-3)9-14(11)23-24-18/h5-9H,4H2,1-3H3,(H,22,23)
InChIKeyXYHHWWDXSJOEME-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.85
Rot. Bonds6

About ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate

ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate (PubChem CID 67083765) has the molecular formula C19H17F2N3O4 and a molecular weight of 389.36 g/mol. Its IUPAC name is ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate
PubChem CID67083765
Molecular FormulaC19H17F2N3O4
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Nameethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(OC)c(OC)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C19H17F2N3O4/c1-4-28-19(25)18-17(22-13-6-5-10(20)7-12(13)21)11-8-15(26-2)16(27-3)9-14(11)23-24-18/h5-9H,4H2,1-3H3,(H,22,23)
InChIKeyXYHHWWDXSJOEME-UHFFFAOYSA-N
XLogP3.85
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate (CID 67083765) is ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate is CCOC(=O)c1nnc2cc(OC)c(OC)cc2c1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate?
The InChIKey is XYHHWWDXSJOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4/c1-4-28-19(25)18-17(22-13-6-5-10(20)7-12(13)21)11-8-15(26-2)16(27-3)9-14(11)23-24-18/h5-9H,4H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate?
ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluoroanilino)-6,7-dimethoxycinnoline-3-carboxylate is sourced from PubChem (CID 67083765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).