2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C35H33FN2O6 — CID 20601697

IUPAC2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Cc4ccccc4)CC3)cc2F)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H33FN2O6/c36-30-22-28(43-26-16-12-25(13-17-26)37-33(39)20-23-6-2-1-3-7-23)18-19-32(30)44-27-14-10-24(11-15-27)21-34(40)38-31-9-5-4-8-29(31)35(41)42/h1-11,14-15,18-19,22,25-26H,12-13,16-17,20-21H2,(H,37,39)(H,38,40)(H,41,42)
InChIKeyWQOALTLEGOBGSW-UHFFFAOYSA-N
MW596.66 g/mol
LogP6.55
Rot. Bonds11

About 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601697) has the molecular formula C35H33FN2O6 and a molecular weight of 596.66 g/mol. Its IUPAC name is 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601697
Molecular FormulaC35H33FN2O6
Molecular Weight596.66 g/mol
Exact Mass596.23
IUPAC Name2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Cc4ccccc4)CC3)cc2F)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H33FN2O6/c36-30-22-28(43-26-16-12-25(13-17-26)37-33(39)20-23-6-2-1-3-7-23)18-19-32(30)44-27-14-10-24(11-15-27)21-34(40)38-31-9-5-4-8-29(31)35(41)42/h1-11,14-15,18-19,22,25-26H,12-13,16-17,20-21H2,(H,37,39)(H,38,40)(H,41,42)
InChIKeyWQOALTLEGOBGSW-UHFFFAOYSA-N
XLogP6.55
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

5-{4-[(4-Methoxybenzoyl)amino]phenoxy}-2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}benzoic Acid
CID 71748679
2-[[2-[4-(6-Phenylmethoxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid
CID 10458758
3-(4-((1-(4-Phenoxycyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100333
2-(4-(4-((2-Carboxyphenyl)carbamoyl)phenoxy)benzamido)benzoic acid
CID 1512877
(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid
CID 10528836
(2S)-2-(2-benzoylanilino)-3-[4-(2-methoxy-2-phenylethoxy)phenyl]propanoic acid
CID 10529251
(2S)-2-(2-benzoylanilino)-3-[4-(2-methyl-3-phenylpropoxy)phenyl]propanoic acid
CID 10553219
(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid
CID 10553649
(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]propanoic acid
CID 10578561
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
CID 10602101
(2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]propanoic acid
CID 10697014
(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 10767544

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601697) is 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Cc4ccccc4)CC3)cc2F)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is WQOALTLEGOBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O6/c36-30-22-28(43-26-16-12-25(13-17-26)37-33(39)20-23-6-2-1-3-7-23)18-19-32(30)44-27-14-10-24(11-15-27)21-34(40)38-31-9-5-4-8-29(31)35(41)42/h1-11,14-15,18-19,22,25-26H,12-13,16-17,20-21H2,(H,37,39)(H,38,40)(H,41,42).
What are the key properties of 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 596.66 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-fluoro-4-[4-[(2-phenylacetyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).