4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid

C24H15ClF5NO5 — CID 11706381

IUPAC4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid
SMILESCc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)ccc(C(=O)O)c1F
InChIInChI=1S/C24H15ClF5NO5/c1-11-18(4-3-16(21(11)27)23(34)35)31-20(32)10-36-19-5-2-14(25)9-17(19)22(33)12-6-13(24(28,29)30)8-15(26)7-12/h2-9H,10H2,1H3,(H,31,32)(H,34,35)
InChIKeyWPEKGNGDNFRRMH-UHFFFAOYSA-N
MW527.83 g/mol
LogP5.89
Rot. Bonds7

About 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid

4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid (PubChem CID 11706381) has the molecular formula C24H15ClF5NO5 and a molecular weight of 527.83 g/mol. Its IUPAC name is 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid
PubChem CID11706381
Molecular FormulaC24H15ClF5NO5
Molecular Weight527.83 g/mol
Exact Mass527.06
IUPAC Name4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid
SMILESCc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)ccc(C(=O)O)c1F
InChIInChI=1S/C24H15ClF5NO5/c1-11-18(4-3-16(21(11)27)23(34)35)31-20(32)10-36-19-5-2-14(25)9-17(19)22(33)12-6-13(24(28,29)30)8-15(26)7-12/h2-9H,10H2,1H3,(H,31,32)(H,34,35)
InChIKeyWPEKGNGDNFRRMH-UHFFFAOYSA-N
XLogP5.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid with MolForge

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Related Compounds

2-(4-chloro-2-(phenylcarbonyl)phenoxy)-N-phenylacetamide
CID 465669
2-{[(4-Chloro-2-methylphenoxy)acetyl]amino}benzoic acid
CID 839534
Acetamide, 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]-
CID 11534399
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(o-tolyl)acetamide
CID 11589736
N-[4-[3-(carbamoylamino)propoxy]-2-methylphenyl]-2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetamide
CID 11713996
2-[[2-(2-Acetyl-4-chlorophenoxy)acetyl]amino]benzoic acid
CID 16221153
2-[[2-(2-Acetyl-4-chloro-5-fluorophenoxy)acetyl]amino]benzoic acid
CID 16221158
2-[[2-(2-Acetyl-5-chloro-4-fluorophenoxy)acetyl]amino]benzoic acid
CID 16221213
2-[[2-(2-Acetyl-4-chloro-5-methylphenoxy)acetyl]amino]benzoic acid
CID 16221214
2-[2-(3-tert-butyl-5-fluorobenzoyl)-4-chlorophenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide
CID 44406758
4-[[4,5-Dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]benzoic acid
CID 77844009
4-[[4,5-Dichloro-2-(4-fluorophenoxy)benzoyl]amino]benzoic acid
CID 77844014

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid (CID 11706381) is 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid is Cc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)ccc(C(=O)O)c1F.
What is the InChIKey of 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid?
The InChIKey is WPEKGNGDNFRRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF5NO5/c1-11-18(4-3-16(21(11)27)23(34)35)31-20(32)10-36-19-5-2-14(25)9-17(19)22(33)12-6-13(24(28,29)30)8-15(26)7-12/h2-9H,10H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid?
4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid has a molecular weight of 527.83 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]acetyl]amino]-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 11706381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).