N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

C29H20F6N2O4 — CID 20720512

IUPACN-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccccc1
InChIInChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-11-13-23(38)21(15-19)36-25(40)17-7-3-1-4-8-17)20-12-14-24(39)22(16-20)37-26(41)18-9-5-2-6-10-18/h1-16,38-39H,(H,36,40)(H,37,41)
InChIKeyHZDGKPMDZUEPED-UHFFFAOYSA-N
MW574.48 g/mol
LogP7.01
Rot. Bonds6

About N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 20720512) has the molecular formula C29H20F6N2O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
PubChem CID20720512
Molecular FormulaC29H20F6N2O4
Molecular Weight574.48 g/mol
Exact Mass574.13
IUPAC NameN-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccccc1
InChIInChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-11-13-23(38)21(15-19)36-25(40)17-7-3-1-4-8-17)20-12-14-24(39)22(16-20)37-26(41)18-9-5-2-6-10-18/h1-16,38-39H,(H,36,40)(H,37,41)
InChIKeyHZDGKPMDZUEPED-UHFFFAOYSA-N
XLogP7.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The IUPAC name of N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (CID 20720512) is N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is O=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccccc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccccc1.
What is the InChIKey of N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The InChIKey is HZDGKPMDZUEPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-11-13-23(38)21(15-19)36-25(40)17-7-3-1-4-8-17)20-12-14-24(39)22(16-20)37-26(41)18-9-5-2-6-10-18/h1-16,38-39H,(H,36,40)(H,37,41).
What are the key properties of N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 574.48 g/mol, XLogP of 7.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 20720512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).