methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate

C19H17FN2O2 — CID 67020481

IUPACmethyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)F)nncc3c2)c1
InChIInChI=1S/C19H17FN2O2/c1-11-4-5-14(19(23)24-3)9-17(11)13-6-7-16-15(8-13)10-21-22-18(16)12(2)20/h4-10,12H,1-3H3
InChIKeyPVRYHOQVPTVZLZ-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.42
Rot. Bonds3

About methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate

methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate (PubChem CID 67020481) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate
PubChem CID67020481
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Namemethyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)F)nncc3c2)c1
InChIInChI=1S/C19H17FN2O2/c1-11-4-5-14(19(23)24-3)9-17(11)13-6-7-16-15(8-13)10-21-22-18(16)12(2)20/h4-10,12H,1-3H3
InChIKeyPVRYHOQVPTVZLZ-UHFFFAOYSA-N
XLogP4.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate (CID 67020481) is methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc3c(C(C)F)nncc3c2)c1.
What is the InChIKey of methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate?
The InChIKey is PVRYHOQVPTVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-11-4-5-14(19(23)24-3)9-17(11)13-6-7-16-15(8-13)10-21-22-18(16)12(2)20/h4-10,12H,1-3H3.
What are the key properties of methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate?
methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate has a molecular weight of 324.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1-fluoroethyl)phthalazin-6-yl]-4-methylbenzoate is sourced from PubChem (CID 67020481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).