CID 58711456

C59H45F6N4O10 — CID 58711456

IUPAC—
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(C)(C)c4ccc(O)c(NC(=O)c5ccc(Oc6ccc(C(=O)Nc7cc(C(c8ccc(O)c([NH])c8)(C(F)(F)F)C(F)(F)F)ccc7O)cc6)cc5)c4)ccc3O)cc2)cc1
InChIInChI=1S/C59H45F6N4O10/c1-32(70)33-4-16-41(17-5-33)78-42-18-6-34(7-19-42)53(75)67-46-29-37(12-25-50(46)72)56(2,3)38-13-26-51(73)47(30-38)68-54(76)35-8-20-43(21-9-35)79-44-22-10-36(11-23-44)55(77)69-48-31-40(15-27-52(48)74)57(58(60,61)62,59(63,64)65)39-14-24-49(71)45(66)28-39/h4-31,66,71-74H,1-3H3,(H,67,75)(H,68,76)(H,69,77)
InChIKeyJJIZXNDFONIDGS-UHFFFAOYSA-N
MW1084.01 g/mol
LogP13.70
Rot. Bonds15

About CID 58711456

CID 58711456 (PubChem CID 58711456) has the molecular formula C59H45F6N4O10 and a molecular weight of 1084.01 g/mol.

Molecular Properties

Compound NameCID 58711456
PubChem CID58711456
Molecular FormulaC59H45F6N4O10
Molecular Weight1084.01 g/mol
Exact Mass1083.30
IUPAC Name—
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(C)(C)c4ccc(O)c(NC(=O)c5ccc(Oc6ccc(C(=O)Nc7cc(C(c8ccc(O)c([NH])c8)(C(F)(F)F)C(F)(F)F)ccc7O)cc6)cc5)c4)ccc3O)cc2)cc1
InChIInChI=1S/C59H45F6N4O10/c1-32(70)33-4-16-41(17-5-33)78-42-18-6-34(7-19-42)53(75)67-46-29-37(12-25-50(46)72)56(2,3)38-13-26-51(73)47(30-38)68-54(76)35-8-20-43(21-9-35)79-44-22-10-36(11-23-44)55(77)69-48-31-40(15-27-52(48)74)57(58(60,61)62,59(63,64)65)39-14-24-49(71)45(66)28-39/h4-31,66,71-74H,1-3H3,(H,67,75)(H,68,76)(H,69,77)
InChIKeyJJIZXNDFONIDGS-UHFFFAOYSA-N
XLogP13.70
TPSA227.55 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.01
LogP ≤ 513.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
CID 59749952
3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
CID 91527526
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
CID 90806940
CID 58696740
CID 58696740
1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58868378
4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide
CID 167543663
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)propan-2-yl]-2-hydroxyphenyl]benzamide;1-N,3-N-bis(2,4-dihydroxy-5-methylphenyl)benzene-1,3-dicarboxamide;1-N,3-N-bis(2-hydroxy-5-methylphenyl)benzene-1,3-dicarboxamide;ethane;4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]propan-2-yl]-N-(2-hydroxy-5-methylphenyl)benzamide;N-(2-hydroxy-5-methylphenyl)-4-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenoxy]benzamide;N-(2-hydroxy-5-methylphenyl)-4-[2-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]propan-2-yl]benzamide;N-(2-hydroxy-5-methylphenyl)-4-[4-[(2-hydroxy-5-methylphenyl)carbamoyl]phenyl]sulfonylbenzamide
CID 160910066
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide
CID 5122238
5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 59346238
N-(5-tert-butyl-2-hydroxyphenyl)-4-pyridin-3-yloxybenzamide
CID 60588539
N-(5-tert-butyl-2-hydroxyphenyl)-4-ethoxybenzamide
CID 27672955
3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58711445

Frequently Asked Questions

What is the IUPAC name of CID 58711456?
The IUPAC name of CID 58711456 (CID 58711456) is not available.
What is the SMILES notation for CID 58711456?
The canonical SMILES for CID 58711456 is CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(C)(C)c4ccc(O)c(NC(=O)c5ccc(Oc6ccc(C(=O)Nc7cc(C(c8ccc(O)c([NH])c8)(C(F)(F)F)C(F)(F)F)ccc7O)cc6)cc5)c4)ccc3O)cc2)cc1.
What is the InChIKey of CID 58711456?
The InChIKey is JJIZXNDFONIDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45F6N4O10/c1-32(70)33-4-16-41(17-5-33)78-42-18-6-34(7-19-42)53(75)67-46-29-37(12-25-50(46)72)56(2,3)38-13-26-51(73)47(30-38)68-54(76)35-8-20-43(21-9-35)79-44-22-10-36(11-23-44)55(77)69-48-31-40(15-27-52(48)74)57(58(60,61)62,59(63,64)65)39-14-24-49(71)45(66)28-39/h4-31,66,71-74H,1-3H3,(H,67,75)(H,68,76)(H,69,77).
What are the key properties of CID 58711456?
CID 58711456 has a molecular weight of 1084.01 g/mol, XLogP of 13.70, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58711456 is sourced from PubChem (CID 58711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).