2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

C48H41F6N7O11S — CID 118860814

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2nccc(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C48H41F6N7O11S/c49-47(50,51)71-32-7-2-28(3-8-32)58-41-13-14-56-45(61-41)60-37-12-1-27(23-40(37)72-48(52,53)54)43(64)55-15-17-67-19-21-69-22-20-68-18-16-57-46(73)59-29-4-9-33(36(24-29)44(65)66)42-34-10-5-30(62)25-38(34)70-39-26-31(63)6-11-35(39)42/h1-14,23-26,62H,15-22H2,(H,55,64)(H,65,66)(H2,57,59,73)(H2,56,58,60,61)
InChIKeyUVFPNQWGCVKYRJ-UHFFFAOYSA-N
MW1037.95 g/mol
LogP8.81
Rot. Bonds22

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (PubChem CID 118860814) has the molecular formula C48H41F6N7O11S and a molecular weight of 1037.95 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
PubChem CID118860814
Molecular FormulaC48H41F6N7O11S
Molecular Weight1037.95 g/mol
Exact Mass1037.25
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid
SMILESO=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2nccc(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1
InChIInChI=1S/C48H41F6N7O11S/c49-47(50,51)71-32-7-2-28(3-8-32)58-41-13-14-56-45(61-41)60-37-12-1-27(23-40(37)72-48(52,53)54)43(64)55-15-17-67-19-21-69-22-20-68-18-16-57-46(73)59-29-4-9-33(36(24-29)44(65)66)42-34-10-5-30(62)25-38(34)70-39-26-31(63)6-11-35(39)42/h1-14,23-26,62H,15-22H2,(H,55,64)(H,65,66)(H2,57,59,73)(H2,56,58,60,61)
InChIKeyUVFPNQWGCVKYRJ-UHFFFAOYSA-N
XLogP8.81
TPSA236.89 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.95
LogP ≤ 58.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid (CID 118860814) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is O=C(NCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(Nc2nccc(Nc3ccc(OC(F)(F)F)cc3)n2)c(OC(F)(F)F)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
The InChIKey is UVFPNQWGCVKYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F6N7O11S/c49-47(50,51)71-32-7-2-28(3-8-32)58-41-13-14-56-45(61-41)60-37-12-1-27(23-40(37)72-48(52,53)54)43(64)55-15-17-67-19-21-69-22-20-68-18-16-57-46(73)59-29-4-9-33(36(24-29)44(65)66)42-34-10-5-30(62)25-38(34)70-39-26-31(63)6-11-35(39)42/h1-14,23-26,62H,15-22H2,(H,55,64)(H,65,66)(H2,57,59,73)(H2,56,58,60,61).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid has a molecular weight of 1037.95 g/mol, XLogP of 8.81, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[2-[2-[[3-(trifluoromethoxy)-4-[[4-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 118860814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).