2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane

C36H34N2O5 — CID 161198739

IUPAC2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane
SMILES[C-]#[N+]c1ccc(-c2ccc(OCC3CO3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCCCOCC3CO3)cc2)cc1
InChIInChI=1S/C20H21NO3.C16H13NO2/c1-21-18-8-4-16(5-9-18)17-6-10-19(11-7-17)23-13-3-2-12-22-14-20-15-24-20;1-17-14-6-2-12(3-7-14)13-4-8-15(9-5-13)18-10-16-11-19-16/h4-11,20H,2-3,12-15H2;2-9,16H,10-11H2
InChIKeyUURUHJAOSGUZSQ-UHFFFAOYSA-N
MW574.68 g/mol
LogP8.16
Rot. Bonds13

About 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane

2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane (PubChem CID 161198739) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane
PubChem CID161198739
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Name2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane
SMILES[C-]#[N+]c1ccc(-c2ccc(OCC3CO3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCCCOCC3CO3)cc2)cc1
InChIInChI=1S/C20H21NO3.C16H13NO2/c1-21-18-8-4-16(5-9-18)17-6-10-19(11-7-17)23-13-3-2-12-22-14-20-15-24-20;1-17-14-6-2-12(3-7-14)13-4-8-15(9-5-13)18-10-16-11-19-16/h4-11,20H,2-3,12-15H2;2-9,16H,10-11H2
InChIKeyUURUHJAOSGUZSQ-UHFFFAOYSA-N
XLogP8.16
TPSA61.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
CID 58586900
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
CID 58085326
1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
CID 101226440

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane (CID 161198739) is 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane is [C-]#[N+]c1ccc(-c2ccc(OCC3CO3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCCCOCC3CO3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane?
The InChIKey is UURUHJAOSGUZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C16H13NO2/c1-21-18-8-4-16(5-9-18)17-6-10-19(11-7-17)23-13-3-2-12-22-14-20-15-24-20;1-17-14-6-2-12(3-7-14)13-4-8-15(9-5-13)18-10-16-11-19-16/h4-11,20H,2-3,12-15H2;2-9,16H,10-11H2.
What are the key properties of 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane?
2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane has a molecular weight of 574.68 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 161198739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).