N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide

C18H16ClFN2O5 — CID 124727355

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2O5/c19-12-8-11(2-3-13(12)20)22-18(25)17(24)21-9-14(23)10-1-4-15-16(7-10)27-6-5-26-15/h1-4,7-8,14,23H,5-6,9H2,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyLAXFNMGNMXTXKZ-CQSZACIVSA-N
MW394.79 g/mol
LogP2.04
Rot. Bonds4

About N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide (PubChem CID 124727355) has the molecular formula C18H16ClFN2O5 and a molecular weight of 394.79 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
PubChem CID124727355
Molecular FormulaC18H16ClFN2O5
Molecular Weight394.79 g/mol
Exact Mass394.07
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide
SMILESO=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClFN2O5/c19-12-8-11(2-3-13(12)20)22-18(25)17(24)21-9-14(23)10-1-4-15-16(7-10)27-6-5-26-15/h1-4,7-8,14,23H,5-6,9H2,(H,21,24)(H,22,25)/t14-/m1/s1
InChIKeyLAXFNMGNMXTXKZ-CQSZACIVSA-N
XLogP2.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]oxamide
CID 71803503
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613623
N'-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylindol-5-yl)ethyl]oxamide
CID 91817742
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]oxamide
CID 129373779
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]oxamide
CID 95367281

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide (CID 124727355) is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide is O=C(NC[C@@H](O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide?
The InChIKey is LAXFNMGNMXTXKZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H16ClFN2O5/c19-12-8-11(2-3-13(12)20)22-18(25)17(24)21-9-14(23)10-1-4-15-16(7-10)27-6-5-26-15/h1-4,7-8,14,23H,5-6,9H2,(H,21,24)(H,22,25)/t14-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide has a molecular weight of 394.79 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]oxamide is sourced from PubChem (CID 124727355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).