N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16FNO4 — CID 86980925

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C17H16FNO4/c18-12-7-5-11(6-8-12)13(20)9-19-17(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-8,13,16,20H,9-10H2,(H,19,21)
InChIKeyMVSBJKSECMPBOY-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.82
Rot. Bonds4

About N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 86980925) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID86980925
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC(O)c1ccc(F)cc1)C1COc2ccccc2O1
InChIInChI=1S/C17H16FNO4/c18-12-7-5-11(6-8-12)13(20)9-19-17(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-8,13,16,20H,9-10H2,(H,19,21)
InChIKeyMVSBJKSECMPBOY-UHFFFAOYSA-N
XLogP1.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
N-[3-(furan-3-yl)-3-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121132759
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 109396810
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103789852
N-[2-(furan-2-yl)-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 131701825
(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97414430

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 86980925) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC(O)c1ccc(F)cc1)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MVSBJKSECMPBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c18-12-7-5-11(6-8-12)13(20)9-19-17(21)16-10-22-14-3-1-2-4-15(14)23-16/h1-8,13,16,20H,9-10H2,(H,19,21).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 86980925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).