5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one

C30H25N3O3 — CID 129027704

IUPAC5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
SMILESCc1c(-c2cc(-c3cc(=O)[nH][nH]3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C30H25N3O3/c1-17-13-14-26(35-19(3)20-9-5-4-6-10-20)28-22(23-16-27(34)33-32-23)15-24(31-29(17)28)30-18(2)21-11-7-8-12-25(21)36-30/h4-16,19H,1-3H3,(H2,32,33,34)
InChIKeySHJDLGOHIUBHMU-UHFFFAOYSA-N
MW475.55 g/mol
LogP7.09
Rot. Bonds5

About 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one

5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one (PubChem CID 129027704) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
PubChem CID129027704
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one
SMILESCc1c(-c2cc(-c3cc(=O)[nH][nH]3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C30H25N3O3/c1-17-13-14-26(35-19(3)20-9-5-4-6-10-20)28-22(23-16-27(34)33-32-23)15-24(31-29(17)28)30-18(2)21-11-7-8-12-25(21)36-30/h4-16,19H,1-3H3,(H2,32,33,34)
InChIKeySHJDLGOHIUBHMU-UHFFFAOYSA-N
XLogP7.09
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one (CID 129027704) is 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one is Cc1c(-c2cc(-c3cc(=O)[nH][nH]3)c3c(OC(C)c4ccccc4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is SHJDLGOHIUBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-17-13-14-26(35-19(3)20-9-5-4-6-10-20)28-22(23-16-27(34)33-32-23)15-24(31-29(17)28)30-18(2)21-11-7-8-12-25(21)36-30/h4-16,19H,1-3H3,(H2,32,33,34).
What are the key properties of 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one?
5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 475.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinolin-4-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 129027704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).