4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide

C41H38F6N2O5 — CID 139915404

IUPAC4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCCNc2c(O)c(=O)c2=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C41H38F6N2O5/c42-40(43,44)30-17-10-15-27(22-30)32-24-29(39(53)49-19-9-4-2-1-3-6-12-26-13-7-5-8-14-26)25-33(28-16-11-18-31(23-28)41(45,46)47)38(32)54-21-20-48-34-35(50)37(52)36(34)51/h5,7-8,10-11,13-18,22-25,48,50H,1-4,6,9,12,19-21H2,(H,49,53)
InChIKeyAGEBFGIGFRNCDM-UHFFFAOYSA-N
MW752.75 g/mol
LogP9.16
Rot. Bonds17

About 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide

4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 139915404) has the molecular formula C41H38F6N2O5 and a molecular weight of 752.75 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
PubChem CID139915404
Molecular FormulaC41H38F6N2O5
Molecular Weight752.75 g/mol
Exact Mass752.27
IUPAC Name4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCCNc2c(O)c(=O)c2=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C41H38F6N2O5/c42-40(43,44)30-17-10-15-27(22-30)32-24-29(39(53)49-19-9-4-2-1-3-6-12-26-13-7-5-8-14-26)25-33(28-16-11-18-31(23-28)41(45,46)47)38(32)54-21-20-48-34-35(50)37(52)36(34)51/h5,7-8,10-11,13-18,22-25,48,50H,1-4,6,9,12,19-21H2,(H,49,53)
InChIKeyAGEBFGIGFRNCDM-UHFFFAOYSA-N
XLogP9.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.75
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 141017157
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
CID 22237492
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237599
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
4-[[diiodo-[4-(8-phenyloctylcarbamoyl)phenyl]methoxy]-diiodomethyl]-N-(8-phenyloctyl)benzamide
CID 141017133

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide (CID 139915404) is 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCCNc2c(O)c(=O)c2=O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AGEBFGIGFRNCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F6N2O5/c42-40(43,44)30-17-10-15-27(22-30)32-24-29(39(53)49-19-9-4-2-1-3-6-12-26-13-7-5-8-14-26)25-33(28-16-11-18-31(23-28)41(45,46)47)38(32)54-21-20-48-34-35(50)37(52)36(34)51/h5,7-8,10-11,13-18,22-25,48,50H,1-4,6,9,12,19-21H2,(H,49,53).
What are the key properties of 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide?
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 752.75 g/mol, XLogP of 9.16, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139915404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).