2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid

C43H39F6NO5 — CID 22237420

IUPAC2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C43H39F6NO5/c44-42(45,46)33-17-10-15-30(23-33)36-25-32(40(52)50-21-9-4-2-1-3-6-12-28-13-7-5-8-14-28)26-37(31-16-11-18-34(24-31)43(47,48)49)39(36)55-27-29-19-20-35(41(53)54)38(51)22-29/h5,7-8,10-11,13-20,22-26,51H,1-4,6,9,12,21,27H2,(H,50,52)(H,53,54)
InChIKeyZAOUHVXLFXEUQN-UHFFFAOYSA-N
MW763.78 g/mol
LogP11.35
Rot. Bonds16

About 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid

2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid (PubChem CID 22237420) has the molecular formula C43H39F6NO5 and a molecular weight of 763.78 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
PubChem CID22237420
Molecular FormulaC43H39F6NO5
Molecular Weight763.78 g/mol
Exact Mass763.27
IUPAC Name2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C43H39F6NO5/c44-42(45,46)33-17-10-15-30(23-33)36-25-32(40(52)50-21-9-4-2-1-3-6-12-28-13-7-5-8-14-28)26-37(31-16-11-18-34(24-31)43(47,48)49)39(36)55-27-29-19-20-35(41(53)54)38(51)22-29/h5,7-8,10-11,13-20,22-26,51H,1-4,6,9,12,21,27H2,(H,50,52)(H,53,54)
InChIKeyZAOUHVXLFXEUQN-UHFFFAOYSA-N
XLogP11.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.78
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
CID 22237641
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 141017157
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
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
3,5-bis(4-fluoro-3-methylphenyl)-4-(2-hydroxyethoxy)-N-(8-phenyloctyl)benzamide
CID 22237492
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid (CID 22237420) is 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid is O=C(NCCCCCCCCc1ccccc1)c1cc(-c2cccc(C(F)(F)F)c2)c(OCc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZAOUHVXLFXEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F6NO5/c44-42(45,46)33-17-10-15-30(23-33)36-25-32(40(52)50-21-9-4-2-1-3-6-12-28-13-7-5-8-14-28)26-37(31-16-11-18-34(24-31)43(47,48)49)39(36)55-27-29-19-20-35(41(53)54)38(51)22-29/h5,7-8,10-11,13-20,22-26,51H,1-4,6,9,12,21,27H2,(H,50,52)(H,53,54).
What are the key properties of 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid?
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 763.78 g/mol, XLogP of 11.35, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22237420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).