(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate

C23H16N2O7 — CID 18199777

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16N2O7/c26-23(30-12-17-9-18(25(27)28)8-16-11-29-13-31-21(16)17)15-6-7-20-19(10-15)22(32-24-20)14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyJXFCBNWLRRBIFC-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.63
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 18199777) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID18199777
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16N2O7/c26-23(30-12-17-9-18(25(27)28)8-16-11-29-13-31-21(16)17)15-6-7-20-19(10-15)22(32-24-20)14-4-2-1-3-5-14/h1-10H,11-13H2
InChIKeyJXFCBNWLRRBIFC-UHFFFAOYSA-N
XLogP4.63
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.63
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

(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-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536483
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647093
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2402243
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 18199777) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is JXFCBNWLRRBIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c26-23(30-12-17-9-18(25(27)28)8-16-11-29-13-31-21(16)17)15-6-7-20-19(10-15)22(32-24-20)14-4-2-1-3-5-14/h1-10H,11-13H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 432.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 18199777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).