4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile

C29H28N2O5 — CID 166553600

IUPAC4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C3(O)COC3)C2)cc1
InChIInChI=1S/C29H28N2O5/c1-34-25-10-8-24(9-11-25)27(32)31-15-14-28(17-31,29(33)19-35-20-29)18-36-26-12-6-23(7-13-26)22-4-2-21(16-30)3-5-22/h2-13,33H,14-15,17-20H2,1H3
InChIKeyMMGRYNNSGSREGA-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.91
Rot. Bonds7

About 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile

4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile (PubChem CID 166553600) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile
PubChem CID166553600
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile
SMILESCOc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C3(O)COC3)C2)cc1
InChIInChI=1S/C29H28N2O5/c1-34-25-10-8-24(9-11-25)27(32)31-15-14-28(17-31,29(33)19-35-20-29)18-36-26-12-6-23(7-13-26)22-4-2-21(16-30)3-5-22/h2-13,33H,14-15,17-20H2,1H3
InChIKeyMMGRYNNSGSREGA-UHFFFAOYSA-N
XLogP3.91
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile (CID 166553600) is 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile is COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C3(O)COC3)C2)cc1.
What is the InChIKey of 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile?
The InChIKey is MMGRYNNSGSREGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-34-25-10-8-24(9-11-25)27(32)31-15-14-28(17-31,29(33)19-35-20-29)18-36-26-12-6-23(7-13-26)22-4-2-21(16-30)3-5-22/h2-13,33H,14-15,17-20H2,1H3.
What are the key properties of 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile?
4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile has a molecular weight of 484.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-hydroxyoxetan-3-yl)-1-(4-methoxybenzoyl)pyrrolidin-3-yl]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 166553600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).