4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C31H28N3O4- — CID 85033468

IUPAC4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2CC(c3c(C)nc4ccc(C)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C31H29N3O4/c1-19-9-14-25-24(17-19)31(22-7-5-4-6-8-22)30(20(2)32-25)26-18-27(21-10-12-23(38-3)13-11-21)34(33-26)28(35)15-16-29(36)37/h4-14,17,27H,15-16,18H2,1-3H3,(H,36,37)/p-1
InChIKeyANXIJTVNMUKCKY-UHFFFAOYSA-M
MW506.58 g/mol
LogP4.74
Rot. Bonds7

About 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 85033468) has the molecular formula C31H28N3O4- and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID85033468
Molecular FormulaC31H28N3O4-
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Name4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOc1ccc(C2CC(c3c(C)nc4ccc(C)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C31H29N3O4/c1-19-9-14-25-24(17-19)31(22-7-5-4-6-8-22)30(20(2)32-25)26-18-27(21-10-12-23(38-3)13-11-21)34(33-26)28(35)15-16-29(36)37/h4-14,17,27H,15-16,18H2,1-3H3,(H,36,37)/p-1
InChIKeyANXIJTVNMUKCKY-UHFFFAOYSA-M
XLogP4.74
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 85033468) is 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is COc1ccc(C2CC(c3c(C)nc4ccc(C)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is ANXIJTVNMUKCKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29N3O4/c1-19-9-14-25-24(17-19)31(22-7-5-4-6-8-22)30(20(2)32-25)26-18-27(21-10-12-23(38-3)13-11-21)34(33-26)28(35)15-16-29(36)37/h4-14,17,27H,15-16,18H2,1-3H3,(H,36,37)/p-1.
What are the key properties of 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 506.58 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethyl-4-phenylquinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 85033468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).