2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide

C18H16Cl3NO4 — CID 112843659

IUPAC2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OCC2CCCO2)cc1)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO4/c19-13-8-14(20)17(23)15(16(13)21)18(24)22-10-3-5-11(6-4-10)26-9-12-2-1-7-25-12/h3-6,8,12,23H,1-2,7,9H2,(H,22,24)
InChIKeyMTOMYNIJDSSTAX-UHFFFAOYSA-N
MW416.69 g/mol
LogP5.16
Rot. Bonds5

About 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide

2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide (PubChem CID 112843659) has the molecular formula C18H16Cl3NO4 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
PubChem CID112843659
Molecular FormulaC18H16Cl3NO4
Molecular Weight416.69 g/mol
Exact Mass415.01
IUPAC Name2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OCC2CCCO2)cc1)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO4/c19-13-8-14(20)17(23)15(16(13)21)18(24)22-10-3-5-11(6-4-10)26-9-12-2-1-7-25-12/h3-6,8,12,23H,1-2,7,9H2,(H,22,24)
InChIKeyMTOMYNIJDSSTAX-UHFFFAOYSA-N
XLogP5.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 71883389
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
N-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 51193239
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzamide
CID 4786441
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957861
4-(2-methoxyethoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 40796712

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide (CID 112843659) is 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide is O=C(Nc1ccc(OCC2CCCO2)cc1)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide?
The InChIKey is MTOMYNIJDSSTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO4/c19-13-8-14(20)17(23)15(16(13)21)18(24)22-10-3-5-11(6-4-10)26-9-12-2-1-7-25-12/h3-6,8,12,23H,1-2,7,9H2,(H,22,24).
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide?
2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide has a molecular weight of 416.69 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide is sourced from PubChem (CID 112843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).