2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C31H30N2O5 — CID 18367236

IUPAC2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(O)C2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C31H30N2O5/c34-25-17-16-22-23(13-7-15-26(22)37-19-27(35)36)29(25)33-18-8-14-24(33)31-32-28(20-9-3-1-4-10-20)30(38-31)21-11-5-2-6-12-21/h1-7,9-13,15,24-25,29,34H,8,14,16-19H2,(H,35,36)
InChIKeyYDOHQFNIMKDQJJ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.66
Rot. Bonds7

About 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 18367236) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID18367236
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(O)C2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C31H30N2O5/c34-25-17-16-22-23(13-7-15-26(22)37-19-27(35)36)29(25)33-18-8-14-24(33)31-32-28(20-9-3-1-4-10-20)30(38-31)21-11-5-2-6-12-21/h1-7,9-13,15,24-25,29,34H,8,14,16-19H2,(H,35,36)
InChIKeyYDOHQFNIMKDQJJ-UHFFFAOYSA-N
XLogP5.66
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 18367236) is 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(O)C2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is YDOHQFNIMKDQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c34-25-17-16-22-23(13-7-15-26(22)37-19-27(35)36)29(25)33-18-8-14-24(33)31-32-28(20-9-3-1-4-10-20)30(38-31)21-11-5-2-6-12-21/h1-7,9-13,15,24-25,29,34H,8,14,16-19H2,(H,35,36).
What are the key properties of 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 18367236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).