2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C33H24F6N2O7 — CID 21019384

IUPAC2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCNc1ccc(Oc2ccc(NC(=O)c3ccc(C(c4ccc(C(C)=O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H24F6N2O7/c1-17(42)24-13-3-18(15-26(24)29(44)45)31(32(34,35)36,33(37,38)39)19-4-14-25(27(16-19)30(46)47)28(43)41-21-7-11-23(12-8-21)48-22-9-5-20(40-2)6-10-22/h3-16,40H,1-2H3,(H,41,43)(H,44,45)(H,46,47)
InChIKeyJOTKLSPXPIXAMP-UHFFFAOYSA-N
MW674.55 g/mol
LogP7.78
Rot. Bonds10

About 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 21019384) has the molecular formula C33H24F6N2O7 and a molecular weight of 674.55 g/mol. Its IUPAC name is 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID21019384
Molecular FormulaC33H24F6N2O7
Molecular Weight674.55 g/mol
Exact Mass674.15
IUPAC Name2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCNc1ccc(Oc2ccc(NC(=O)c3ccc(C(c4ccc(C(C)=O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H24F6N2O7/c1-17(42)24-13-3-18(15-26(24)29(44)45)31(32(34,35)36,33(37,38)39)19-4-14-25(27(16-19)30(46)47)28(43)41-21-7-11-23(12-8-21)48-22-9-5-20(40-2)6-10-22/h3-16,40H,1-2H3,(H,41,43)(H,44,45)(H,46,47)
InChIKeyJOTKLSPXPIXAMP-UHFFFAOYSA-N
XLogP7.78
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.55
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-((4-Phenoxyanilino)carbonyl)benzoic acid
CID 736198
(3-Phenoxybenzoylamino)benzoic acid deriv., 24l
CID 11166601
(3-Phenoxybenzoylamino)benzoic acid deriv., 24d
CID 11454378
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
N-[5-(3-Trifluoromethyl-phenoxymethyl)-naphthalen-2-yl]-terephthalamic acid
CID 3008804
3-{4-[2-(4-tert-Butyl-phenyl)-2-(4-trifluoromethoxy-phenylcarbamoyl)-ethyl]-benzoylamino}-propionic acid
CID 20742348
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(4-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
CID 118558148
2-{2-[N-(4-ethoxyphenyl)carbamoyl]phenyl}benzoic acid
CID 1101206
2-{[4-(1-Naphthyloxy)anilino]carbonyl}benzoic acid
CID 1216754
4-((4-((4-Phenoxyphenyl)carbamoyl)piperidin-1-yl)methyl)benzoic acid
CID 44567666
2-[4-[[4-[(4-Oxalophenoxy)methyl]-3-[[4-(4-phenylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938438
2-[4-[[3-[[4-(4-Ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938544

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 21019384) is 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is CNc1ccc(Oc2ccc(NC(=O)c3ccc(C(c4ccc(C(C)=O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is JOTKLSPXPIXAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O7/c1-17(42)24-13-3-18(15-26(24)29(44)45)31(32(34,35)36,33(37,38)39)19-4-14-25(27(16-19)30(46)47)28(43)41-21-7-11-23(12-8-21)48-22-9-5-20(40-2)6-10-22/h3-16,40H,1-2H3,(H,41,43)(H,44,45)(H,46,47).
What are the key properties of 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 674.55 g/mol, XLogP of 7.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[2-[3-carboxy-4-[[4-[4-(methylamino)phenoxy]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 21019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).