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

C36H38N2O4 — CID 70197270

IUPAC4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C36H38N2O4/c1-26-19-28(9-10-31(26)22-38-17-5-6-18-38)20-30-13-16-34(40-23-27-7-3-2-4-8-27)21-35(30)29-11-14-33(15-12-29)41-24-32-25-42-36(39)37-32/h2-4,7-16,19,21,32H,5-6,17-18,20,22-25H2,1H3,(H,37,39)
InChIKeyPHCWNDSEWUCLGH-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.91
Rot. Bonds11

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

4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one (PubChem CID 70197270) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
PubChem CID70197270
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C36H38N2O4/c1-26-19-28(9-10-31(26)22-38-17-5-6-18-38)20-30-13-16-34(40-23-27-7-3-2-4-8-27)21-35(30)29-11-14-33(15-12-29)41-24-32-25-42-36(39)37-32/h2-4,7-16,19,21,32H,5-6,17-18,20,22-25H2,1H3,(H,37,39)
InChIKeyPHCWNDSEWUCLGH-UHFFFAOYSA-N
XLogP6.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one (CID 70197270) is 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one is Cc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCC3COC(=O)N3)cc2)ccc1CN1CCCC1.
What is the InChIKey of 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The InChIKey is PHCWNDSEWUCLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-26-19-28(9-10-31(26)22-38-17-5-6-18-38)20-30-13-16-34(40-23-27-7-3-2-4-8-27)21-35(30)29-11-14-33(15-12-29)41-24-32-25-42-36(39)37-32/h2-4,7-16,19,21,32H,5-6,17-18,20,22-25H2,1H3,(H,37,39).
What are the key properties of 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one?
4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one has a molecular weight of 562.71 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5-phenylmethoxyphenyl]phenoxy]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70197270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).