dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine

C40H36Cl3N5O6 — CID 157209622

IUPACdichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine
SMILESCOc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1.COc1cccc(-c2cnc[nH]2)c1.ClCCl.O=C(Cl)Oc1ccccc1.c1ccncc1
InChIInChI=1S/C17H14N2O3.C10H10N2O.C7H5ClO2.C5H5N.CH2Cl2/c1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-13-9-4-2-3-8(5-9)10-6-11-7-12-10;8-7(9)10-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1-3/h2-12H,1H3;2-7H,1H3,(H,11,12);1-5H;1-5H;1H2
InChIKeyARSYVAZXENBYBG-UHFFFAOYSA-N
MW789.12 g/mol
LogP10.62
Rot. Bonds6

About dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine

dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine (PubChem CID 157209622) has the molecular formula C40H36Cl3N5O6 and a molecular weight of 789.12 g/mol. Its IUPAC name is dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine.

Molecular Properties

Compound Namedichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine
PubChem CID157209622
Molecular FormulaC40H36Cl3N5O6
Molecular Weight789.12 g/mol
Exact Mass787.17
IUPAC Namedichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine
SMILESCOc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1.COc1cccc(-c2cnc[nH]2)c1.ClCCl.O=C(Cl)Oc1ccccc1.c1ccncc1
InChIInChI=1S/C17H14N2O3.C10H10N2O.C7H5ClO2.C5H5N.CH2Cl2/c1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-13-9-4-2-3-8(5-9)10-6-11-7-12-10;8-7(9)10-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1-3/h2-12H,1H3;2-7H,1H3,(H,11,12);1-5H;1-5H;1H2
InChIKeyARSYVAZXENBYBG-UHFFFAOYSA-N
XLogP10.62
TPSA130.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.12
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(5-acetamido-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride
CID 46889742
3-[(3-methoxyphenyl)methyl]-6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-1,3-benzoxazol-2-one
CID 168291165
phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 70043606
[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-imidazol-5-yl)ethyl]piperazine-1-carboxylate;[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 87882810
5-Acetamido-2-(3-(dimethylcarbamoyloxy)phenyl)-1-methylimidazo[1,2-a]pyridin-1-ium
CID 46889743
5-Acetamido-1-methyl-2-(3-(methylcarbamoyloxy)phenyl)imidazo[1,2-a]pyridin-1-ium
CID 46889779
(3S)-1-(4-methoxyphenyl)-N-phenyl-3-(5-phenyl-1H-imidazol-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 9850210
4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 18704757
2,4,5-tris(2-methoxyphenyl)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]imidazole
CID 53970089
4-[5-(3-Methoxyphenyl)-4-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylic acid tert-butyl ester
CID 54277257
benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate;1-methylpiperidine-4-carbaldehyde
CID 54402326
benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 54402327

Frequently Asked Questions

What is the IUPAC name of dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine?
The IUPAC name of dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine (CID 157209622) is dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine.
What is the SMILES notation for dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine?
The canonical SMILES for dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine is COc1cccc(-c2cn(C(=O)Oc3ccccc3)cn2)c1.COc1cccc(-c2cnc[nH]2)c1.ClCCl.O=C(Cl)Oc1ccccc1.c1ccncc1.
What is the InChIKey of dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine?
The InChIKey is ARSYVAZXENBYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.C10H10N2O.C7H5ClO2.C5H5N.CH2Cl2/c1-21-15-9-5-6-13(10-15)16-11-19(12-18-16)17(20)22-14-7-3-2-4-8-14;1-13-9-4-2-3-8(5-9)10-6-11-7-12-10;8-7(9)10-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1-3/h2-12H,1H3;2-7H,1H3,(H,11,12);1-5H;1-5H;1H2.
What are the key properties of dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine?
dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine has a molecular weight of 789.12 g/mol, XLogP of 10.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;5-(3-methoxyphenyl)-1H-imidazole;phenyl carbonochloridate;phenyl 4-(3-methoxyphenyl)imidazole-1-carboxylate;pyridine is sourced from PubChem (CID 157209622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).