2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C34H39ClF3NO4 — CID 22237599

IUPAC2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cc(-c2cccc(Cl)c2)c(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H39ClF3NO4/c1-2-3-4-5-6-7-8-9-10-11-18-39-33(42)26-21-29(24-14-12-16-27(19-24)34(36,37)38)32(43-23-31(40)41)30(22-26)25-15-13-17-28(35)20-25/h12-17,19-22H,2-11,18,23H2,1H3,(H,39,42)(H,40,41)
InChIKeyCRGRMQQQQFPOKP-UHFFFAOYSA-N
MW618.14 g/mol
LogP9.81
Rot. Bonds17

About 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 22237599) has the molecular formula C34H39ClF3NO4 and a molecular weight of 618.14 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID22237599
Molecular FormulaC34H39ClF3NO4
Molecular Weight618.14 g/mol
Exact Mass617.25
IUPAC Name2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cc(-c2cccc(Cl)c2)c(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C34H39ClF3NO4/c1-2-3-4-5-6-7-8-9-10-11-18-39-33(42)26-21-29(24-14-12-16-27(19-24)34(36,37)38)32(43-23-31(40)41)30(22-26)25-15-13-17-28(35)20-25/h12-17,19-22H,2-11,18,23H2,1H3,(H,39,42)(H,40,41)
InChIKeyCRGRMQQQQFPOKP-UHFFFAOYSA-N
XLogP9.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.14
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dodecylcarbamoyl)-2-(2-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237414
2-[2-bromo-6-(3-chlorophenyl)-4-(dodecylcarbamoyl)phenoxy]acetic acid
CID 22237462
3-bromo-4-(2-bromoethoxy)-N-dodecyl-5-[3-(trifluoromethyl)phenyl]benzamide
CID 22237584
2-[4-[6-[(4-phenylmethoxyphenyl)methoxy]hexylcarbamoyl]-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 22237486
3-bromo-N-dodecyl-4-[2-(triazol-2-yl)ethoxy]-5-[3-(trifluoromethyl)phenyl]benzamide
CID 54522141
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
2-[2,6-bis(3-chloro-4-fluorophenyl)-4-(8-phenyloctylcarbamoyl)phenoxy]acetic acid
CID 22237699
2-hydroxy-4-[[4-(8-phenyloctylcarbamoyl)-2,6-bis[3-(trifluoromethyl)phenyl]phenoxy]methyl]benzoic acid
CID 22237420
4-[2-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]ethoxy]-N-(8-phenyloctyl)-3,5-bis[3-(trifluoromethyl)phenyl]benzamide
CID 139915404
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
4-(cyanomethoxy)-N-(8-phenyloctyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 141017157
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 22237599) is 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is CCCCCCCCCCCCNC(=O)c1cc(-c2cccc(Cl)c2)c(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is CRGRMQQQQFPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF3NO4/c1-2-3-4-5-6-7-8-9-10-11-18-39-33(42)26-21-29(24-14-12-16-27(19-24)34(36,37)38)32(43-23-31(40)41)30(22-26)25-15-13-17-28(35)20-25/h12-17,19-22H,2-11,18,23H2,1H3,(H,39,42)(H,40,41).
What are the key properties of 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 618.14 g/mol, XLogP of 9.81, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-4-(dodecylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 22237599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).