3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate

C27H24Cl3N3O7 — CID 50915145

IUPAC3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C19H18ClN3O4.C8H6Cl2O3/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-12H,13H2,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyZIEUVQFTWCIONV-UHFFFAOYSA-N
MW608.86 g/mol
LogP6.94
Rot. Bonds8

About 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate

3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate (PubChem CID 50915145) has the molecular formula C27H24Cl3N3O7 and a molecular weight of 608.86 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
PubChem CID50915145
Molecular FormulaC27H24Cl3N3O7
Molecular Weight608.86 g/mol
Exact Mass607.07
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C19H18ClN3O4.C8H6Cl2O3/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-12H,13H2,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyZIEUVQFTWCIONV-UHFFFAOYSA-N
XLogP6.94
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 6422843
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;methyl(tritio)phosphane
CID 159909178
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxy-3-methylurea
CID 142124179
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11549444
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-phenylhydroxylamine
CID 172560765
(2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 87250854
tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate
CID 53342682
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11274416
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 130429858
methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
CID 142152503
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 130429853
ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
CID 142152505

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate (CID 50915145) is 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate is COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1.COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate?
The InChIKey is ZIEUVQFTWCIONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4.C8H6Cl2O3/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-12H,13H2,1-2H3;2-3H,1H3,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate?
3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate has a molecular weight of 608.86 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate is sourced from PubChem (CID 50915145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).