4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid

C37H37BrF3NO6 — CID 22237641

IUPAC4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(Br)c(OCCOc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C37H37BrF3NO6/c38-32-23-27(35(44)42-18-9-4-2-1-3-6-11-25-12-7-5-8-13-25)22-31(26-14-10-15-28(21-26)37(39,40)41)34(32)48-20-19-47-29-16-17-30(36(45)46)33(43)24-29/h5,7-8,10,12-17,21-24,43H,1-4,6,9,11,18-20H2,(H,42,44)(H,45,46)
InChIKeyVLEXYVUMGBXGSV-UHFFFAOYSA-N
MW728.60 g/mol
LogP9.31
Rot. Bonds17

About 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid

4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid (PubChem CID 22237641) has the molecular formula C37H37BrF3NO6 and a molecular weight of 728.60 g/mol. Its IUPAC name is 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
PubChem CID22237641
Molecular FormulaC37H37BrF3NO6
Molecular Weight728.60 g/mol
Exact Mass727.18
IUPAC Name4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid
SMILESO=C(NCCCCCCCCc1ccccc1)c1cc(Br)c(OCCOc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C37H37BrF3NO6/c38-32-23-27(35(44)42-18-9-4-2-1-3-6-11-25-12-7-5-8-13-25)22-31(26-14-10-15-28(21-26)37(39,40)41)34(32)48-20-19-47-29-16-17-30(36(45)46)33(43)24-29/h5,7-8,10,12-17,21-24,43H,1-4,6,9,11,18-20H2,(H,42,44)(H,45,46)
InChIKeyVLEXYVUMGBXGSV-UHFFFAOYSA-N
XLogP9.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.60
LogP ≤ 59.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
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
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
3,5-dihydroxy-N-[2-[4-(5-phenylpentoxy)phenyl]ethyl]benzamide
CID 66689343
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid (CID 22237641) is 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid is O=C(NCCCCCCCCc1ccccc1)c1cc(Br)c(OCCOc2ccc(C(=O)O)c(O)c2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid?
The InChIKey is VLEXYVUMGBXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrF3NO6/c38-32-23-27(35(44)42-18-9-4-2-1-3-6-11-25-12-7-5-8-13-25)22-31(26-14-10-15-28(21-26)37(39,40)41)34(32)48-20-19-47-29-16-17-30(36(45)46)33(43)24-29/h5,7-8,10,12-17,21-24,43H,1-4,6,9,11,18-20H2,(H,42,44)(H,45,46).
What are the key properties of 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid?
4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid has a molecular weight of 728.60 g/mol, XLogP of 9.31, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-bromo-4-(8-phenyloctylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]ethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 22237641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).