[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C35H40N3O10P — CID 71457503

IUPAC[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C35H40N3O10P/c1-4-28(23-8-6-5-7-9-23)31(24-10-14-26(15-11-24)45-21-20-37(2)3)25-12-16-27(17-13-25)47-49(43,44)48-33-29(22-39)46-34(32(33)41)38-19-18-30(40)36-35(38)42/h5-19,29,32-34,39,41H,4,20-22H2,1-3H3,(H,43,44)(H,36,40,42)/b31-28+/t29-,32-,33-,34-/m1/s1
InChIKeyZIMRQKAMSCEBRO-NZIOMIQQSA-N
MW693.69 g/mol
LogP3.66
Rot. Bonds14

About [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 71457503) has the molecular formula C35H40N3O10P and a molecular weight of 693.69 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID71457503
Molecular FormulaC35H40N3O10P
Molecular Weight693.69 g/mol
Exact Mass693.25
IUPAC Name[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C35H40N3O10P/c1-4-28(23-8-6-5-7-9-23)31(24-10-14-26(15-11-24)45-21-20-37(2)3)25-12-16-27(17-13-25)47-49(43,44)48-33-29(22-39)46-34(32(33)41)38-19-18-30(40)36-35(38)42/h5-19,29,32-34,39,41H,4,20-22H2,1-3H3,(H,43,44)(H,36,40,42)/b31-28+/t29-,32-,33-,34-/m1/s1
InChIKeyZIMRQKAMSCEBRO-NZIOMIQQSA-N
XLogP3.66
TPSA172.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.69
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 71457503) is [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)cc1)c1ccccc1.
What is the InChIKey of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is ZIMRQKAMSCEBRO-NZIOMIQQSA-N. The full InChI is InChI=1S/C35H40N3O10P/c1-4-28(23-8-6-5-7-9-23)31(24-10-14-26(15-11-24)45-21-20-37(2)3)25-12-16-27(17-13-25)47-49(43,44)48-33-29(22-39)46-34(32(33)41)38-19-18-30(40)36-35(38)42/h5-19,29,32-34,39,41H,4,20-22H2,1-3H3,(H,43,44)(H,36,40,42)/b31-28+/t29-,32-,33-,34-/m1/s1.
What are the key properties of [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 693.69 g/mol, XLogP of 3.66, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 71457503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).