N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C33H16F6N2O10 — CID 13008421

IUPACN-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)13-1-5-17-19(9-13)29(48)50-27(17)46)16-4-8-24(43)22(12-16)41-26(45)14-2-6-18-20(10-14)30(49)51-28(18)47/h1-12,42-43H,(H,40,44)(H,41,45)
InChIKeyVRNANLXIOWATTJ-UHFFFAOYSA-N
MW714.48 g/mol
LogP5.63
Rot. Bonds6

About N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 13008421) has the molecular formula C33H16F6N2O10 and a molecular weight of 714.48 g/mol. Its IUPAC name is N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID13008421
Molecular FormulaC33H16F6N2O10
Molecular Weight714.48 g/mol
Exact Mass714.07
IUPAC NameN-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)13-1-5-17-19(9-13)29(48)50-27(17)46)16-4-8-24(43)22(12-16)41-26(45)14-2-6-18-20(10-14)30(49)51-28(18)47/h1-12,42-43H,(H,40,44)(H,41,45)
InChIKeyVRNANLXIOWATTJ-UHFFFAOYSA-N
XLogP5.63
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.48
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 13008421) is N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is VRNANLXIOWATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)13-1-5-17-19(9-13)29(48)50-27(17)46)16-4-8-24(43)22(12-16)41-26(45)14-2-6-18-20(10-14)30(49)51-28(18)47/h1-12,42-43H,(H,40,44)(H,41,45).
What are the key properties of N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 714.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 13008421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).