2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C34H32FN3O6 — CID 20601818

IUPAC2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H32FN3O6/c35-29-6-2-4-8-31(29)38-34(42)36-23-11-15-25(16-12-23)44-27-19-17-26(18-20-27)43-24-13-9-22(10-14-24)21-32(39)37-30-7-3-1-5-28(30)33(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,37,39)(H,40,41)(H2,36,38,42)
InChIKeyQIYXDWPBKZEGHD-UHFFFAOYSA-N
MW597.64 g/mol
LogP7.01
Rot. Bonds10

About 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601818) has the molecular formula C34H32FN3O6 and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601818
Molecular FormulaC34H32FN3O6
Molecular Weight597.64 g/mol
Exact Mass597.23
IUPAC Name2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H32FN3O6/c35-29-6-2-4-8-31(29)38-34(42)36-23-11-15-25(16-12-23)44-27-19-17-26(18-20-27)43-24-13-9-22(10-14-24)21-32(39)37-30-7-3-1-5-28(30)33(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,37,39)(H,40,41)(H2,36,38,42)
InChIKeyQIYXDWPBKZEGHD-UHFFFAOYSA-N
XLogP7.01
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601818) is 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is QIYXDWPBKZEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O6/c35-29-6-2-4-8-31(29)38-34(42)36-23-11-15-25(16-12-23)44-27-19-17-26(18-20-27)43-24-13-9-22(10-14-24)21-32(39)37-30-7-3-1-5-28(30)33(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,37,39)(H,40,41)(H2,36,38,42).
What are the key properties of 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 597.64 g/mol, XLogP of 7.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).