[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone

C41H40Cl2N4O7 — CID 68919342

IUPAC[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2cc(Cl)ccc2-n2c(CO)nc(C)c2C)c1OC.COc1cccc(C(=O)c2cc(Cl)ccc2-n2cnc(C)c2C)c1OC
InChIInChI=1S/C21H21ClN2O4.C20H19ClN2O3/c1-12-13(2)24(19(11-25)23-12)17-9-8-14(22)10-16(17)20(26)15-6-5-7-18(27-3)21(15)28-4;1-12-13(2)23(11-22-12)17-9-8-14(21)10-16(17)19(24)15-6-5-7-18(25-3)20(15)26-4/h5-10,25H,11H2,1-4H3;5-11H,1-4H3
InChIKeyISWPCYBJAINRMF-UHFFFAOYSA-N
MW771.70 g/mol
LogP8.27
Rot. Bonds11

About [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone

[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 68919342) has the molecular formula C41H40Cl2N4O7 and a molecular weight of 771.70 g/mol. Its IUPAC name is [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
PubChem CID68919342
Molecular FormulaC41H40Cl2N4O7
Molecular Weight771.70 g/mol
Exact Mass770.23
IUPAC Name[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2cc(Cl)ccc2-n2c(CO)nc(C)c2C)c1OC.COc1cccc(C(=O)c2cc(Cl)ccc2-n2cnc(C)c2C)c1OC
InChIInChI=1S/C21H21ClN2O4.C20H19ClN2O3/c1-12-13(2)24(19(11-25)23-12)17-9-8-14(22)10-16(17)20(26)15-6-5-7-18(27-3)21(15)28-4;1-12-13(2)23(11-22-12)17-9-8-14(21)10-16(17)19(24)15-6-5-7-18(25-3)20(15)26-4/h5-10,25H,11H2,1-4H3;5-11H,1-4H3
InChIKeyISWPCYBJAINRMF-UHFFFAOYSA-N
XLogP8.27
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.70
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
CID 21494762
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
(3,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methanone
CID 105076168
methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602958
(2,3-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 105079255
(2,3-dimethoxyphenyl)-(3-fluoro-5-methylphenyl)methanone
CID 105118811
ethyl 4-[4-chloro-2-(2,3-dimethoxybenzoyl)-N-prop-2-enylanilino]-4-oxobut-2-enoate
CID 76577560
(5-chloro-2-methoxyphenyl)-(2,3-dichlorophenyl)methanone
CID 86028415
1-(3-chlorophenyl)-4,5-dimethylimidazole
CID 125478648
(5-chloro-2-pyrrol-1-yl-3-pyridinyl)-(2,3-dimethoxyphenyl)methanol;(5-chloro-2-pyrrol-1-yl-3-pyridinyl)-(2,3-dimethoxyphenyl)methanone
CID 68923416
(2,3-dimethoxyphenyl)-(5-methyl-3-pyridinyl)methanone
CID 105122790

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone (CID 68919342) is [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)c2cc(Cl)ccc2-n2c(CO)nc(C)c2C)c1OC.COc1cccc(C(=O)c2cc(Cl)ccc2-n2cnc(C)c2C)c1OC.
What is the InChIKey of [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is ISWPCYBJAINRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4.C20H19ClN2O3/c1-12-13(2)24(19(11-25)23-12)17-9-8-14(22)10-16(17)20(26)15-6-5-7-18(27-3)21(15)28-4;1-12-13(2)23(11-22-12)17-9-8-14(21)10-16(17)19(24)15-6-5-7-18(25-3)20(15)26-4/h5-10,25H,11H2,1-4H3;5-11H,1-4H3.
What are the key properties of [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone?
[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 771.70 g/mol, XLogP of 8.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 68919342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).