ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

C20H16ClFN2O4 — CID 7588693

IUPACethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyGQWKDBWJUWXZRQ-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 7588693) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID7588693
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Nameethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
InChIKeyGQWKDBWJUWXZRQ-UHFFFAOYSA-N
XLogP3.78
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate (CID 7588693) is ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is GQWKDBWJUWXZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-2-27-20(26)19-17(28-12-14-15(21)9-6-10-16(14)22)11-18(25)24(23-19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-6-fluorophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 7588693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).