5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one

C34H31F2NO3 — CID 149448473

IUPAC5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one
SMILESCOc1cc(C)c(-c2cccnc2C(CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C34H31F2NO3/c1-20-11-30(40-3)12-21(2)33(20)31-5-4-10-37-34(31)25(13-22-14-26(35)18-27(36)15-22)17-29(39)16-24-7-6-23-8-9-28(38)19-32(23)24/h4-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1-3H3
InChIKeyYXDNOHRPTGMVGL-UHFFFAOYSA-N
MW539.62 g/mol
LogP7.67
Rot. Bonds9

About 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one

5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one (PubChem CID 149448473) has the molecular formula C34H31F2NO3 and a molecular weight of 539.62 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one
PubChem CID149448473
Molecular FormulaC34H31F2NO3
Molecular Weight539.62 g/mol
Exact Mass539.23
IUPAC Name5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one
SMILESCOc1cc(C)c(-c2cccnc2C(CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C34H31F2NO3/c1-20-11-30(40-3)12-21(2)33(20)31-5-4-10-37-34(31)25(13-22-14-26(35)18-27(36)15-22)17-29(39)16-24-7-6-23-8-9-28(38)19-32(23)24/h4-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1-3H3
InChIKeyYXDNOHRPTGMVGL-UHFFFAOYSA-N
XLogP7.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one (CID 149448473) is 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one is COc1cc(C)c(-c2cccnc2C(CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one?
The InChIKey is YXDNOHRPTGMVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2NO3/c1-20-11-30(40-3)12-21(2)33(20)31-5-4-10-37-34(31)25(13-22-14-26(35)18-27(36)15-22)17-29(39)16-24-7-6-23-8-9-28(38)19-32(23)24/h4-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1-3H3.
What are the key properties of 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one?
5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one has a molecular weight of 539.62 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 149448473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).