6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid

C30H25ClF3N3O4 — CID 46237254

IUPAC6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C)c1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24ClN3O2.C2HF3O2/c1-31-18-30-17-26(31)28(34-3,20-9-12-22(29)13-10-20)21-11-14-25-24(15-21)23(16-27(33)32(25)2)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-18H,1-3H3;(H,6,7)
InChIKeyRQJSJEBAUZCGSS-UHFFFAOYSA-N
MW583.99 g/mol
LogP6.16
Rot. Bonds5

About 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 46237254) has the molecular formula C30H25ClF3N3O4 and a molecular weight of 583.99 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID46237254
Molecular FormulaC30H25ClF3N3O4
Molecular Weight583.99 g/mol
Exact Mass583.15
IUPAC Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C)c1cncn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24ClN3O2.C2HF3O2/c1-31-18-30-17-26(31)28(34-3,20-9-12-22(29)13-10-20)21-11-14-25-24(15-21)23(16-27(33)32(25)2)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-18H,1-3H3;(H,6,7)
InChIKeyRQJSJEBAUZCGSS-UHFFFAOYSA-N
XLogP6.16
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 46237255
4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid
CID 46237795
4-(3-chlorophenyl)-6-[methoxy-(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-methylquinolin-2-one
CID 46236479
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 56843795
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 51002534
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;methane
CID 143910641
6-[amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methylquinolin-2-one
CID 20748851
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-(2-methyl-4-pyridinyl)quinolin-2-one
CID 70942774
[(4-chlorophenyl)-[4-[3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]azanium
CID 142082504
6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 142129216
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-naphthalen-1-ylquinolin-2-one
CID 44590271

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid (CID 46237254) is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid is COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1)cc(=O)n2C)c1cncn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RQJSJEBAUZCGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2.C2HF3O2/c1-31-18-30-17-26(31)28(34-3,20-9-12-22(29)13-10-20)21-11-14-25-24(15-21)23(16-27(33)32(25)2)19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-18H,1-3H3;(H,6,7).
What are the key properties of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid?
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 583.99 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46237254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).