3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C18H14ClNO8 — CID 7778799

IUPAC3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO8/c1-25-17(21)10-2-11(6-15(5-10)20(23)24)18(22)27-8-13-4-14(19)3-12-7-26-9-28-16(12)13/h2-6H,7-9H2,1H3
InChIKeyNOTGAYDHBWCDPE-UHFFFAOYSA-N
MW407.76 g/mol
LogP3.26
Rot. Bonds5

About 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 7778799) has the molecular formula C18H14ClNO8 and a molecular weight of 407.76 g/mol. Its IUPAC name is 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID7778799
Molecular FormulaC18H14ClNO8
Molecular Weight407.76 g/mol
Exact Mass407.04
IUPAC Name3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO8/c1-25-17(21)10-2-11(6-15(5-10)20(23)24)18(22)27-8-13-4-14(19)3-12-7-26-9-28-16(12)13/h2-6H,7-9H2,1H3
InChIKeyNOTGAYDHBWCDPE-UHFFFAOYSA-N
XLogP3.26
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 53.26
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'}

Analyze 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethoxy-5-prop-2-enylbenzoate
CID 26991842
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]ethyl 3,5-dichlorobenzoate
CID 2740571
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507

Frequently Asked Questions

What is the IUPAC name of 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 7778799) is 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is NOTGAYDHBWCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO8/c1-25-17(21)10-2-11(6-15(5-10)20(23)24)18(22)27-8-13-4-14(19)3-12-7-26-9-28-16(12)13/h2-6H,7-9H2,1H3.
What are the key properties of 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 407.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 7778799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).