6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile

C44H30N2O3 — CID 90844518

IUPAC6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(C#Cc3ccc(CC4CO4)cc3)ccc2c1.N#Cc1ccc2cc(C#Cc3ccc(OCC4CO4)cc3)ccc2c1
InChIInChI=1S/C22H15NO2.C22H15NO/c23-13-18-4-8-19-11-17(3-7-20(19)12-18)2-1-16-5-9-21(10-6-16)24-14-22-15-25-22;23-14-19-8-10-20-11-17(7-9-21(20)12-19)4-1-16-2-5-18(6-3-16)13-22-15-24-22/h3-12,22H,14-15H2;2-3,5-12,22H,13,15H2
InChIKeyPAUUAGMKGRDQBM-UHFFFAOYSA-N
MW634.74 g/mol
LogP7.94
Rot. Bonds5

About 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile

6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile (PubChem CID 90844518) has the molecular formula C44H30N2O3 and a molecular weight of 634.74 g/mol. Its IUPAC name is 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile
PubChem CID90844518
Molecular FormulaC44H30N2O3
Molecular Weight634.74 g/mol
Exact Mass634.23
IUPAC Name6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(C#Cc3ccc(CC4CO4)cc3)ccc2c1.N#Cc1ccc2cc(C#Cc3ccc(OCC4CO4)cc3)ccc2c1
InChIInChI=1S/C22H15NO2.C22H15NO/c23-13-18-4-8-19-11-17(3-7-20(19)12-18)2-1-16-5-9-21(10-6-16)24-14-22-15-25-22;23-14-19-8-10-20-11-17(7-9-21(20)12-19)4-1-16-2-5-18(6-3-16)13-22-15-24-22/h3-12,22H,14-15H2;2-3,5-12,22H,13,15H2
InChIKeyPAUUAGMKGRDQBM-UHFFFAOYSA-N
XLogP7.94
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
CID 59791049
3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
CID 21044101
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
CID 59015330
CID 59015330
2-[[4-[2-[9-methyl-7-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]-9H-fluoren-2-yl]ethynyl]phenyl]methyl]oxirane
CID 59790526
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile (CID 90844518) is 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(C#Cc3ccc(CC4CO4)cc3)ccc2c1.N#Cc1ccc2cc(C#Cc3ccc(OCC4CO4)cc3)ccc2c1.
What is the InChIKey of 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile?
The InChIKey is PAUUAGMKGRDQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO2.C22H15NO/c23-13-18-4-8-19-11-17(3-7-20(19)12-18)2-1-16-5-9-21(10-6-16)24-14-22-15-25-22;23-14-19-8-10-20-11-17(7-9-21(20)12-19)4-1-16-2-5-18(6-3-16)13-22-15-24-22/h3-12,22H,14-15H2;2-3,5-12,22H,13,15H2.
What are the key properties of 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile?
6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile has a molecular weight of 634.74 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(oxiran-2-ylmethoxy)phenyl]ethynyl]naphthalene-2-carbonitrile;6-[2-[4-(oxiran-2-ylmethyl)phenyl]ethynyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 90844518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).