(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

C23H19ClFNO5 — CID 16578281

IUPAC(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1cc(F)cc2c1OC(c1ccccc1)OC2
InChIInChI=1S/C23H19ClFNO5/c1-28-20-10-19(26)18(24)9-17(20)22(27)29-11-14-7-16(25)8-15-12-30-23(31-21(14)15)13-5-3-2-4-6-13/h2-10,23H,11-12,26H2,1H3
InChIKeyWGTMWFJZANVHJV-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.03
Rot. Bonds5

About (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate

(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578281) has the molecular formula C23H19ClFNO5 and a molecular weight of 443.86 g/mol. Its IUPAC name is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578281
Molecular FormulaC23H19ClFNO5
Molecular Weight443.86 g/mol
Exact Mass443.09
IUPAC Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1cc(F)cc2c1OC(c1ccccc1)OC2
InChIInChI=1S/C23H19ClFNO5/c1-28-20-10-19(26)18(24)9-17(20)22(27)29-11-14-7-16(25)8-15-12-30-23(31-21(14)15)13-5-3-2-4-6-13/h2-10,23H,11-12,26H2,1H3
InChIKeyWGTMWFJZANVHJV-UHFFFAOYSA-N
XLogP5.03
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
(Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine
CID 7701142
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568083
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate (CID 16578281) is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCc1cc(F)cc2c1OC(c1ccccc1)OC2.
What is the InChIKey of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is WGTMWFJZANVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO5/c1-28-20-10-19(26)18(24)9-17(20)22(27)29-11-14-7-16(25)8-15-12-30-23(31-21(14)15)13-5-3-2-4-6-13/h2-10,23H,11-12,26H2,1H3.
What are the key properties of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate?
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 443.86 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).