N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline

C37H31NO2 — CID 101400990

IUPACN,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline
SMILESC(=C(c1ccccc1)c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C37H31NO2/c1-5-13-29(14-6-1)36(30-15-7-2-8-16-30)25-38(33-21-23-34(24-22-33)39-27-35-28-40-35)26-37(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26,35H,27-28H2
InChIKeyHZAYZDYYAUUQAJ-UHFFFAOYSA-N
MW521.66 g/mol
LogP8.45
Rot. Bonds10

About N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline

N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline (PubChem CID 101400990) has the molecular formula C37H31NO2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline
PubChem CID101400990
Molecular FormulaC37H31NO2
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC NameN,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline
SMILESC(=C(c1ccccc1)c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C37H31NO2/c1-5-13-29(14-6-1)36(30-15-7-2-8-16-30)25-38(33-21-23-34(24-22-33)39-27-35-28-40-35)26-37(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26,35H,27-28H2
InChIKeyHZAYZDYYAUUQAJ-UHFFFAOYSA-N
XLogP8.45
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534
4-(oxiran-2-ylmethoxy)-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline
CID 163586809
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfanyloxysulfanylphenoxy]methyl]oxirane
CID 21248194
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline?
The IUPAC name of N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline (CID 101400990) is N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline.
What is the SMILES notation for N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline?
The canonical SMILES for N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline is C(=C(c1ccccc1)c1ccccc1)N(C=C(c1ccccc1)c1ccccc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline?
The InChIKey is HZAYZDYYAUUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO2/c1-5-13-29(14-6-1)36(30-15-7-2-8-16-30)25-38(33-21-23-34(24-22-33)39-27-35-28-40-35)26-37(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26,35H,27-28H2.
What are the key properties of N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline?
N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline has a molecular weight of 521.66 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2,2-diphenylethenyl)-4-(oxiran-2-ylmethoxy)aniline is sourced from PubChem (CID 101400990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).