6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C34H28ClN3O4 — CID 3437242

IUPAC6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)C(OC)c1ccccc1
InChIInChI=1S/C34H28ClN3O4/c1-41-29-16-10-9-15-24(29)28-20-27(37-38(28)34(40)32(42-2)22-13-7-4-8-14-22)31-30(21-11-5-3-6-12-21)25-19-23(35)17-18-26(25)36-33(31)39/h3-19,28,32H,20H2,1-2H3,(H,36,39)
InChIKeyZOQSHPVDIFXNAZ-UHFFFAOYSA-N
MW578.07 g/mol
LogP6.92
Rot. Bonds7

About 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3437242) has the molecular formula C34H28ClN3O4 and a molecular weight of 578.07 g/mol. Its IUPAC name is 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID3437242
Molecular FormulaC34H28ClN3O4
Molecular Weight578.07 g/mol
Exact Mass577.18
IUPAC Name6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCOc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)C(OC)c1ccccc1
InChIInChI=1S/C34H28ClN3O4/c1-41-29-16-10-9-15-24(29)28-20-27(37-38(28)34(40)32(42-2)22-13-7-4-8-14-22)31-30(21-11-5-3-6-12-21)25-19-23(35)17-18-26(25)36-33(31)39/h3-19,28,32H,20H2,1-2H3,(H,36,39)
InChIKeyZOQSHPVDIFXNAZ-UHFFFAOYSA-N
XLogP6.92
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 3437242) is 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccccc1C1CC(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)=NN1C(=O)C(OC)c1ccccc1.
What is the InChIKey of 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is ZOQSHPVDIFXNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O4/c1-41-29-16-10-9-15-24(29)28-20-27(37-38(28)34(40)32(42-2)22-13-7-4-8-14-22)31-30(21-11-5-3-6-12-21)25-19-23(35)17-18-26(25)36-33(31)39/h3-19,28,32H,20H2,1-2H3,(H,36,39).
What are the key properties of 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 578.07 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2-methoxyphenyl)-2-(2-methoxy-2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3437242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).