3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

C19H16ClNO8 — CID 18193298

IUPAC3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClNO8/c1-2-26-18(22)12-7-13(9-14(8-12)21(24)25)19(23)29-10-11-5-15(20)17-16(6-11)27-3-4-28-17/h5-9H,2-4,10H2,1H3
InChIKeyHSUASDSVXLAJPJ-UHFFFAOYSA-N
MW421.79 g/mol
LogP3.55
Rot. Bonds6

About 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 18193298) has the molecular formula C19H16ClNO8 and a molecular weight of 421.79 g/mol. Its IUPAC name is 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID18193298
Molecular FormulaC19H16ClNO8
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC Name3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClNO8/c1-2-26-18(22)12-7-13(9-14(8-12)21(24)25)19(23)29-10-11-5-15(20)17-16(6-11)27-3-4-28-17/h5-9H,2-4,10H2,1H3
InChIKeyHSUASDSVXLAJPJ-UHFFFAOYSA-N
XLogP3.55
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630406
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 18098842
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate
CID 78862479
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579

Frequently Asked Questions

What is the IUPAC name of 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (CID 18193298) is 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is HSUASDSVXLAJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO8/c1-2-26-18(22)12-7-13(9-14(8-12)21(24)25)19(23)29-10-11-5-15(20)17-16(6-11)27-3-4-28-17/h5-9H,2-4,10H2,1H3.
What are the key properties of 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 421.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 18193298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).