methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate

C20H15F3N2O2 — CID 66675460

IUPACmethyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate
SMILESC=C(c1nncc2cc(-c3cc(C(=O)OC)ccc3C)ccc12)C(F)(F)F
InChIInChI=1S/C20H15F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10H,2H2,1,3H3
InChIKeyISHWEMMBQPXSPK-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.97
Rot. Bonds3

About methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate

methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate (PubChem CID 66675460) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate
PubChem CID66675460
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Namemethyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate
SMILESC=C(c1nncc2cc(-c3cc(C(=O)OC)ccc3C)ccc12)C(F)(F)F
InChIInChI=1S/C20H15F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10H,2H2,1,3H3
InChIKeyISHWEMMBQPXSPK-UHFFFAOYSA-N
XLogP4.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate (CID 66675460) is methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate is C=C(c1nncc2cc(-c3cc(C(=O)OC)ccc3C)ccc12)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate?
The InChIKey is ISHWEMMBQPXSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-11-4-5-14(19(26)27-3)9-17(11)13-6-7-16-15(8-13)10-24-25-18(16)12(2)20(21,22)23/h4-10H,2H2,1,3H3.
What are the key properties of methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate?
methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate has a molecular weight of 372.35 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[1-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-6-yl]benzoate is sourced from PubChem (CID 66675460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).