(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H11ClFNO4 — CID 71097047

IUPAC(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)[C@H]1COc2cc(F)cc(-c3cc(O)ccc3Cl)c2O1
InChIInChI=1S/C15H11ClFNO4/c16-11-2-1-8(19)5-9(11)10-3-7(17)4-12-14(10)22-13(6-21-12)15(18)20/h1-5,13,19H,6H2,(H2,18,20)/t13-/m1/s1
InChIKeyZDXPICANPGCDRX-CYBMUJFWSA-N
MW323.71 g/mol
LogP2.48
Rot. Bonds2

About (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 71097047) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID71097047
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)[C@H]1COc2cc(F)cc(-c3cc(O)ccc3Cl)c2O1
InChIInChI=1S/C15H11ClFNO4/c16-11-2-1-8(19)5-9(11)10-3-7(17)4-12-14(10)22-13(6-21-12)15(18)20/h1-5,13,19H,6H2,(H2,18,20)/t13-/m1/s1
InChIKeyZDXPICANPGCDRX-CYBMUJFWSA-N
XLogP2.48
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 71097047) is (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide is NC(=O)[C@H]1COc2cc(F)cc(-c3cc(O)ccc3Cl)c2O1.
What is the InChIKey of (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZDXPICANPGCDRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c16-11-2-1-8(19)5-9(11)10-3-7(17)4-12-14(10)22-13(6-21-12)15(18)20/h1-5,13,19H,6H2,(H2,18,20)/t13-/m1/s1.
What are the key properties of (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 323.71 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(2-chloro-5-hydroxyphenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 71097047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).