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

C26H25N2NaO6 — CID 59544387

IUPACsodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
SMILESCc1c(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)cccc1-c1cccc(OCCO)c1C.[Na+]
InChIInChI=1S/C26H26N2O6.Na/c1-17-20(5-3-6-22(17)23-7-4-8-24(18(23)2)32-14-13-29)16-33-21-11-9-19(10-12-21)15-28-25(30)27-26(31)34-28;/h3-12,29H,13-16H2,1-2H3,(H,27,30,31);/q;+1/p-1
InChIKeyKZIBHGKSNWZPKS-UHFFFAOYSA-M
MW484.48 g/mol
LogP0.04
Rot. Bonds9

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

sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (PubChem CID 59544387) has the molecular formula C26H25N2NaO6 and a molecular weight of 484.48 g/mol. Its IUPAC name is sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.

Molecular Properties

Compound Namesodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
PubChem CID59544387
Molecular FormulaC26H25N2NaO6
Molecular Weight484.48 g/mol
Exact Mass484.16
IUPAC Namesodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
SMILESCc1c(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)cccc1-c1cccc(OCCO)c1C.[Na+]
InChIInChI=1S/C26H26N2O6.Na/c1-17-20(5-3-6-22(17)23-7-4-8-24(18(23)2)32-14-13-29)16-33-21-11-9-19(10-12-21)15-28-25(30)27-26(31)34-28;/h3-12,29H,13-16H2,1-2H3,(H,27,30,31);/q;+1/p-1
InChIKeyKZIBHGKSNWZPKS-UHFFFAOYSA-M
XLogP0.04
TPSA105.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 2-[[4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544258
sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 59544566
sodium 2-[[4-[[3-[6-(3-hydroxy-3-methylbutoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione
CID 59544486
2-[[4-[[3-[6-(2-hydroxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544524
sodium 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 42602153
2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 59544465
5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602154
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
2-[[4-[[3-[6-[(3R)-3-hydroxybutoxy]-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
CID 25270523
3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylbenzaldehyde
CID 59544470
1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134313085
N-[4-[2-(2-hydroxyethoxy)-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]butyl]acetamide
CID 160950180

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The IUPAC name of sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione (CID 59544387) is sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione.
What is the SMILES notation for sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The canonical SMILES for sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is Cc1c(COc2ccc(Cn3oc(=O)[n-]c3=O)cc2)cccc1-c1cccc(OCCO)c1C.[Na+].
What is the InChIKey of sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
The InChIKey is KZIBHGKSNWZPKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N2O6.Na/c1-17-20(5-3-6-22(17)23-7-4-8-24(18(23)2)32-14-13-29)16-33-21-11-9-19(10-12-21)15-28-25(30)27-26(31)34-28;/h3-12,29H,13-16H2,1-2H3,(H,27,30,31);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione?
sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione has a molecular weight of 484.48 g/mol, XLogP of 0.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[[3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1-oxa-2-aza-4-azanidacyclopentane-3,5-dione is sourced from PubChem (CID 59544387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).