(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate

C22H18FNO7 — CID 55445136

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C22H18FNO7/c23-19-4-2-1-3-18(19)20-7-5-17(31-20)6-8-21(25)29-12-15-10-16(24(26)27)9-14-11-28-13-30-22(14)15/h1-5,7,9-10H,6,8,11-13H2
InChIKeyXNOVMACLEMQZFS-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.54
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate (PubChem CID 55445136) has the molecular formula C22H18FNO7 and a molecular weight of 427.38 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
PubChem CID55445136
Molecular FormulaC22H18FNO7
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
SMILESO=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C22H18FNO7/c23-19-4-2-1-3-18(19)20-7-5-17(31-20)6-8-21(25)29-12-15-10-16(24(26)27)9-14-11-28-13-30-22(14)15/h1-5,7,9-10H,6,8,11-13H2
InChIKeyXNOVMACLEMQZFS-UHFFFAOYSA-N
XLogP4.54
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 9475240
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 4035675
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8526183

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate (CID 55445136) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate is O=C(CCc1ccc(-c2ccccc2F)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
The InChIKey is XNOVMACLEMQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO7/c23-19-4-2-1-3-18(19)20-7-5-17(31-20)6-8-21(25)29-12-15-10-16(24(26)27)9-14-11-28-13-30-22(14)15/h1-5,7,9-10H,6,8,11-13H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate has a molecular weight of 427.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate is sourced from PubChem (CID 55445136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).