trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H22N2O4 — CID 11201134

IUPACtrans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c29-24(20-4-3-5-21(20)25(30)31)18-10-8-16(9-11-18)17-12-14-19(15-13-17)27-26-28-22-6-1-2-7-23(22)32-26/h1-2,6-15,20-21H,3-5H2,(H,27,28)(H,30,31)/t20-,21-/m1/s1
InChIKeyRPPAOAPFKYSPEC-NHCUHLMSSA-N
MW426.47 g/mol
LogP5.92
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11201134) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID11201134
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Nametrans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c29-24(20-4-3-5-21(20)25(30)31)18-10-8-16(9-11-18)17-12-14-19(15-13-17)27-26-28-22-6-1-2-7-23(22)32-26/h1-2,6-15,20-21H,3-5H2,(H,27,28)(H,30,31)/t20-,21-/m1/s1
InChIKeyRPPAOAPFKYSPEC-NHCUHLMSSA-N
XLogP5.92
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11201134) is trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is RPPAOAPFKYSPEC-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H22N2O4/c29-24(20-4-3-5-21(20)25(30)31)18-10-8-16(9-11-18)17-12-14-19(15-13-17)27-26-28-22-6-1-2-7-23(22)32-26/h1-2,6-15,20-21H,3-5H2,(H,27,28)(H,30,31)/t20-,21-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11201134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).