[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate

C19H13ClF2N2O6 — CID 55999576

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3nc(Cl)ccc3c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H13ClF2N2O6/c1-28-15-7-12(14(24(26)27)8-16(15)30-19(21)22)9-29-18(25)11-2-4-13-10(6-11)3-5-17(20)23-13/h2-8,19H,9H2,1H3
InChIKeyRNQQZJQWYWSCPJ-UHFFFAOYSA-N
MW438.77 g/mol
LogP4.76
Rot. Bonds7

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55999576) has the molecular formula C19H13ClF2N2O6 and a molecular weight of 438.77 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
PubChem CID55999576
Molecular FormulaC19H13ClF2N2O6
Molecular Weight438.77 g/mol
Exact Mass438.04
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3nc(Cl)ccc3c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H13ClF2N2O6/c1-28-15-7-12(14(24(26)27)8-16(15)30-19(21)22)9-29-18(25)11-2-4-13-10(6-11)3-5-17(20)23-13/h2-8,19H,9H2,1H3
InChIKeyRNQQZJQWYWSCPJ-UHFFFAOYSA-N
XLogP4.76
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.77
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55459171
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 25463185
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55473263
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538742
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407292

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate (CID 55999576) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate is COc1cc(COC(=O)c2ccc3nc(Cl)ccc3c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is RNQQZJQWYWSCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O6/c1-28-15-7-12(14(24(26)27)8-16(15)30-19(21)22)9-29-18(25)11-2-4-13-10(6-11)3-5-17(20)23-13/h2-8,19H,9H2,1H3.
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 438.77 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).