2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C28H31N3O7 — CID 59544465

IUPAC2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCc1cc(OCCO)c(OCCO)cc1-c1cccc(CNc2ccc(Cn3oc(=O)[nH]c3=O)cc2)c1C
InChIInChI=1S/C28H31N3O7/c1-18-14-25(36-12-10-32)26(37-13-11-33)15-24(18)23-5-3-4-21(19(23)2)16-29-22-8-6-20(7-9-22)17-31-27(34)30-28(35)38-31/h3-9,14-15,29,32-33H,10-13,16-17H2,1-2H3,(H,30,34,35)
InChIKeyBSVVATUBHHOPMT-UHFFFAOYSA-N
MW521.57 g/mol
LogP2.82
Rot. Bonds12

About 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 59544465) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
PubChem CID59544465
Molecular FormulaC28H31N3O7
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
SMILESCc1cc(OCCO)c(OCCO)cc1-c1cccc(CNc2ccc(Cn3oc(=O)[nH]c3=O)cc2)c1C
InChIInChI=1S/C28H31N3O7/c1-18-14-25(36-12-10-32)26(37-13-11-33)15-24(18)23-5-3-4-21(19(23)2)16-29-22-8-6-20(7-9-22)17-31-27(34)30-28(35)38-31/h3-9,14-15,29,32-33H,10-13,16-17H2,1-2H3,(H,30,34,35)
InChIKeyBSVVATUBHHOPMT-UHFFFAOYSA-N
XLogP2.82
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The IUPAC name of 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 59544465) is 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.
What is the SMILES notation for 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The canonical SMILES for 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is Cc1cc(OCCO)c(OCCO)cc1-c1cccc(CNc2ccc(Cn3oc(=O)[nH]c3=O)cc2)c1C.
What is the InChIKey of 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
The InChIKey is BSVVATUBHHOPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-18-14-25(36-12-10-32)26(37-13-11-33)15-24(18)23-5-3-4-21(19(23)2)16-29-22-8-6-20(7-9-22)17-31-27(34)30-28(35)38-31/h3-9,14-15,29,32-33H,10-13,16-17H2,1-2H3,(H,30,34,35).
What are the key properties of 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?
2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 521.57 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[4,5-bis(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methylamino]phenyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 59544465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).