2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

C38H26F6N2O8 — CID 21045058

IUPAC2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)c5ccccc5C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1
InChIInChI=1S/C38H26F6N2O8/c1-20(47)21-6-12-25(13-7-21)54-26-14-8-22(9-15-26)33(50)45-29-18-23(10-16-31(29)48)36(37(39,40)41,38(42,43)44)24-11-17-32(49)30(19-24)46-34(51)27-4-2-3-5-28(27)35(52)53/h2-19,48-49H,1H3,(H,45,50)(H,46,51)(H,52,53)
InChIKeyXSHTXHDWSPZQIL-UHFFFAOYSA-N
MW752.62 g/mol
LogP8.71
Rot. Bonds10

About 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (PubChem CID 21045058) has the molecular formula C38H26F6N2O8 and a molecular weight of 752.62 g/mol. Its IUPAC name is 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
PubChem CID21045058
Molecular FormulaC38H26F6N2O8
Molecular Weight752.62 g/mol
Exact Mass752.16
IUPAC Name2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)c5ccccc5C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1
InChIInChI=1S/C38H26F6N2O8/c1-20(47)21-6-12-25(13-7-21)54-26-14-8-22(9-15-26)33(50)45-29-18-23(10-16-31(29)48)36(37(39,40)41,38(42,43)44)24-11-17-32(49)30(19-24)46-34(51)27-4-2-3-5-28(27)35(52)53/h2-19,48-49H,1H3,(H,45,50)(H,46,51)(H,52,53)
InChIKeyXSHTXHDWSPZQIL-UHFFFAOYSA-N
XLogP8.71
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.62
LogP ≤ 58.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-(2-hydroxyphenyl)-3-[4-[(2-hydroxyphenyl)carbamoyl]phenoxy]benzamide
CID 1230978
PMID26882240-Compound-6
CID 16124726
3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-4-hydroxy-benzoic acid
CID 16124727
2-(4''-(2-Benzylbenzofuran-3-yl)-4-hydroxybiphenyl-3-ylcarbamoyl)benzoic acid
CID 10626244
2-[4-[[3-[[4-(4-Fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938647
2-[4-[[3-[[4-(3-Fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938745
2-[4-[[3-[[4-(2,4-Difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938748
3-[2-(4-Adamantan-1-yl-phenoxy)-acetylamino]-4-hydroxy-benzamide
CID 16124996
Methyl 4-hydroxy-3-[4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoylamino]benzoate
CID 137647839
3-[[4-[[3-(2-Methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid
CID 164621897
2-[(5-Acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
CID 118626421
3-[(4-Naphthalen-2-yloxybenzoyl)amino]benzoic acid
CID 11794353

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (CID 21045058) is 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)c5ccccc5C(=O)O)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1.
What is the InChIKey of 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
The InChIKey is XSHTXHDWSPZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F6N2O8/c1-20(47)21-6-12-25(13-7-21)54-26-14-8-22(9-15-26)33(50)45-29-18-23(10-16-31(29)48)36(37(39,40)41,38(42,43)44)24-11-17-32(49)30(19-24)46-34(51)27-4-2-3-5-28(27)35(52)53/h2-19,48-49H,1H3,(H,45,50)(H,46,51)(H,52,53).
What are the key properties of 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?
2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid has a molecular weight of 752.62 g/mol, XLogP of 8.71, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 21045058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).