[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

C30H30ClF2N5O2 — CID 118012412

IUPAC[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C30H30ClF2N5O2/c1-17-34-15-25(37(17)4)30(39,26-16-35-18(2)38(26)5)21-10-11-24-22(14-21)27(31)23(28(36-24)40-6)13-19-8-7-9-20(12-19)29(3,32)33/h7-12,14-16,39H,13H2,1-6H3
InChIKeyVCVLSGMCARGGHX-UHFFFAOYSA-N
MW566.05 g/mol
LogP5.97
Rot. Bonds7

About [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol

[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (PubChem CID 118012412) has the molecular formula C30H30ClF2N5O2 and a molecular weight of 566.05 g/mol. Its IUPAC name is [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
PubChem CID118012412
Molecular FormulaC30H30ClF2N5O2
Molecular Weight566.05 g/mol
Exact Mass565.21
IUPAC Name[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1cccc(C(C)(F)F)c1
InChIInChI=1S/C30H30ClF2N5O2/c1-17-34-15-25(37(17)4)30(39,26-16-35-18(2)38(26)5)21-10-11-24-22(14-21)27(31)23(28(36-24)40-6)13-19-8-7-9-20(12-19)29(3,32)33/h7-12,14-16,39H,13H2,1-6H3
InChIKeyVCVLSGMCARGGHX-UHFFFAOYSA-N
XLogP5.97
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol (CID 118012412) is [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1Cc1cccc(C(C)(F)F)c1.
What is the InChIKey of [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
The InChIKey is VCVLSGMCARGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O2/c1-17-34-15-25(37(17)4)30(39,26-16-35-18(2)38(26)5)21-10-11-24-22(14-21)27(31)23(28(36-24)40-6)13-19-8-7-9-20(12-19)29(3,32)33/h7-12,14-16,39H,13H2,1-6H3.
What are the key properties of [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol?
[4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol has a molecular weight of 566.05 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol is sourced from PubChem (CID 118012412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).