1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide

C27H18Cl3N3O6 — CID 57074099

IUPAC1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)c1cc(C(=O)Nc2cc(Cl)ccc2O)cc(C(=O)Nc2cc(Cl)ccc2O)c1
InChIInChI=1S/C27H18Cl3N3O6/c28-16-1-4-22(34)19(10-16)31-25(37)13-7-14(26(38)32-20-11-17(29)2-5-23(20)35)9-15(8-13)27(39)33-21-12-18(30)3-6-24(21)36/h1-12,34-36H,(H,31,37)(H,32,38)(H,33,39)
InChIKeyZHJVPLGCCBKQMP-UHFFFAOYSA-N
MW586.82 g/mol
LogP6.52
Rot. Bonds6

About 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide (PubChem CID 57074099) has the molecular formula C27H18Cl3N3O6 and a molecular weight of 586.82 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
PubChem CID57074099
Molecular FormulaC27H18Cl3N3O6
Molecular Weight586.82 g/mol
Exact Mass585.03
IUPAC Name1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)c1cc(C(=O)Nc2cc(Cl)ccc2O)cc(C(=O)Nc2cc(Cl)ccc2O)c1
InChIInChI=1S/C27H18Cl3N3O6/c28-16-1-4-22(34)19(10-16)31-25(37)13-7-14(26(38)32-20-11-17(29)2-5-23(20)35)9-15(8-13)27(39)33-21-12-18(30)3-6-24(21)36/h1-12,34-36H,(H,31,37)(H,32,38)(H,33,39)
InChIKeyZHJVPLGCCBKQMP-UHFFFAOYSA-N
XLogP6.52
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 71508594
N-(5-chloro-2-hydroxyphenyl)-3,4,5-trimethoxybenzamide
CID 835945
N-(5-chloro-2-hydroxyphenyl)-4-ethenylbenzamide
CID 58895575
7-chloro-N-(5-chloro-2-hydroxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 56581240
N-(5-chloro-2-hydroxyphenyl)-4-(cyanomethyl)benzamide
CID 82179465
N-(5-chloro-2-hydroxyphenyl)-3-pyrrol-1-ylbenzamide
CID 56581241
2,6-dichloro-N-(5-chloro-2-fluorophenyl)pyridine-4-carboxamide
CID 43384924
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 16678665
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
N-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)acetamide
CID 1262869
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide (CID 57074099) is 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide is O=C(Nc1cc(Cl)ccc1O)c1cc(C(=O)Nc2cc(Cl)ccc2O)cc(C(=O)Nc2cc(Cl)ccc2O)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide?
The InChIKey is ZHJVPLGCCBKQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N3O6/c28-16-1-4-22(34)19(10-16)31-25(37)13-7-14(26(38)32-20-11-17(29)2-5-23(20)35)9-15(8-13)27(39)33-21-12-18(30)3-6-24(21)36/h1-12,34-36H,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide has a molecular weight of 586.82 g/mol, XLogP of 6.52, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 57074099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).