methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate

C20H18F2N2O2 — CID 66675243

IUPACmethyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)F)nncc3c2)c1
InChIInChI=1S/C20H18F2N2O2/c1-11-4-5-14(20(25)26-3)9-17(11)13-6-7-16-15(8-13)10-23-24-18(16)12(2)19(21)22/h4-10,12,19H,1-3H3
InChIKeyWTPALUBBFZBJIQ-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.76
Rot. Bonds4

About methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate

methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate (PubChem CID 66675243) has the molecular formula C20H18F2N2O2 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate
PubChem CID66675243
Molecular FormulaC20H18F2N2O2
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)F)nncc3c2)c1
InChIInChI=1S/C20H18F2N2O2/c1-11-4-5-14(20(25)26-3)9-17(11)13-6-7-16-15(8-13)10-23-24-18(16)12(2)19(21)22/h4-10,12,19H,1-3H3
InChIKeyWTPALUBBFZBJIQ-UHFFFAOYSA-N
XLogP4.76
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate (CID 66675243) is methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate is COC(=O)c1ccc(C)c(-c2ccc3c(C(C)C(F)F)nncc3c2)c1.
What is the InChIKey of methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate?
The InChIKey is WTPALUBBFZBJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2/c1-11-4-5-14(20(25)26-3)9-17(11)13-6-7-16-15(8-13)10-23-24-18(16)12(2)19(21)22/h4-10,12,19H,1-3H3.
What are the key properties of methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate?
methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate has a molecular weight of 356.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1,1-difluoropropan-2-yl)phthalazin-6-yl]-4-methylbenzoate is sourced from PubChem (CID 66675243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).