sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

C24H21N2NaO4 — CID 44572094

IUPACsodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1.[Na+]
InChIInChI=1S/C24H22N2O4.Na/c1-16-5-3-6-17(2)22(16)20-8-4-7-19(13-20)15-29-21-11-9-18(10-12-21)14-26-23(27)25-24(28)30-26;/h3-13H,14-15H2,1-2H3,(H,25,27,28);/q;+1/p-1
InChIKeyWRFGULVFUGRQKC-UHFFFAOYSA-M
MW424.43 g/mol
LogP0.67
Rot. Bonds6

About sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione

sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (PubChem CID 44572094) has the molecular formula C24H21N2NaO4 and a molecular weight of 424.43 g/mol. Its IUPAC name is sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

Molecular Properties

Compound Namesodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
PubChem CID44572094
Molecular FormulaC24H21N2NaO4
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Namesodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1.[Na+]
InChIInChI=1S/C24H22N2O4.Na/c1-16-5-3-6-17(2)22(16)20-8-4-7-19(13-20)15-29-21-11-9-18(10-12-21)14-26-23(27)25-24(28)30-26;/h3-13H,14-15H2,1-2H3,(H,25,27,28);/q;+1/p-1
InChIKeyWRFGULVFUGRQKC-UHFFFAOYSA-M
XLogP0.67
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The IUPAC name of sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (CID 44572094) is sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.
What is the SMILES notation for sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The canonical SMILES for sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is Cc1cccc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)c1.[Na+].
What is the InChIKey of sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The InChIKey is WRFGULVFUGRQKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22N2O4.Na/c1-16-5-3-6-17(2)22(16)20-8-4-7-19(13-20)15-29-21-11-9-18(10-12-21)14-26-23(27)25-24(28)30-26;/h3-13H,14-15H2,1-2H3,(H,25,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione has a molecular weight of 424.43 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is sourced from PubChem (CID 44572094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).