4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one

C29H32N2O4 — CID 70197334

IUPAC4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2ccc(O)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O4/c1-20-14-21(4-5-24(20)17-31-12-2-3-13-31)15-23-6-9-26(32)16-28(23)22-7-10-27(11-8-22)34-18-25-19-35-29(33)30-25/h4-11,14,16,25,32H,2-3,12-13,15,17-19H2,1H3,(H,30,33)
InChIKeyKXIOKPQPNTULHJ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.04
Rot. Bonds8

About 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one

4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one (PubChem CID 70197334) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
PubChem CID70197334
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2ccc(O)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C29H32N2O4/c1-20-14-21(4-5-24(20)17-31-12-2-3-13-31)15-23-6-9-26(32)16-28(23)22-7-10-27(11-8-22)34-18-25-19-35-29(33)30-25/h4-11,14,16,25,32H,2-3,12-13,15,17-19H2,1H3,(H,30,33)
InChIKeyKXIOKPQPNTULHJ-UHFFFAOYSA-N
XLogP5.04
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one (CID 70197334) is 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one is Cc1cc(Cc2ccc(O)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1.
What is the InChIKey of 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The InChIKey is KXIOKPQPNTULHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20-14-21(4-5-24(20)17-31-12-2-3-13-31)15-23-6-9-26(32)16-28(23)22-7-10-27(11-8-22)34-18-25-19-35-29(33)30-25/h4-11,14,16,25,32H,2-3,12-13,15,17-19H2,1H3,(H,30,33).
What are the key properties of 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one has a molecular weight of 472.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-hydroxy-2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]phenyl]phenoxy]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70197334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).