ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one

C42H54N2O4 — CID 159390403

IUPACethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one
SMILESCC.CC.CC.CC.[C-]#[N+]c1cccc(Cc2cccc(OCC(C)=O)c2)c1.[C-]#[N+]c1cccc(Cc2ccccc2OCC(C)=O)c1
InChIInChI=1S/2C17H15NO2.4C2H6/c1-13(19)12-20-17-8-4-6-15(11-17)9-14-5-3-7-16(10-14)18-2;1-13(19)12-20-17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)18-2;4*1-2/h3-8,10-11H,9,12H2,1H3;3-9,11H,10,12H2,1H3;4*1-2H3
InChIKeyLMAPKVWOGIJQRD-UHFFFAOYSA-N
MW650.90 g/mol
LogP11.70
Rot. Bonds10

About ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one

ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one (PubChem CID 159390403) has the molecular formula C42H54N2O4 and a molecular weight of 650.90 g/mol. Its IUPAC name is ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one.

Molecular Properties

Compound Nameethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one
PubChem CID159390403
Molecular FormulaC42H54N2O4
Molecular Weight650.90 g/mol
Exact Mass650.41
IUPAC Nameethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one
SMILESCC.CC.CC.CC.[C-]#[N+]c1cccc(Cc2cccc(OCC(C)=O)c2)c1.[C-]#[N+]c1cccc(Cc2ccccc2OCC(C)=O)c1
InChIInChI=1S/2C17H15NO2.4C2H6/c1-13(19)12-20-17-8-4-6-15(11-17)9-14-5-3-7-16(10-14)18-2;1-13(19)12-20-17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)18-2;4*1-2/h3-8,10-11H,9,12H2,1H3;3-9,11H,10,12H2,1H3;4*1-2H3
InChIKeyLMAPKVWOGIJQRD-UHFFFAOYSA-N
XLogP11.70
TPSA61.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
CID 175006580
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
(2-benzylphenyl) 2-(3-bromophenoxy)acetate
CID 7935105
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
2-(3-benzylphenoxy)acetohydrazide
CID 154999713
2-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 170769259
1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
1-(2-ethoxyphenyl)-2-(3-ethylphenoxy)ethanone
CID 43799191
2-(2-benzylphenoxy)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]acetamide
CID 135576128

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one?
The IUPAC name of ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one (CID 159390403) is ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one.
What is the SMILES notation for ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one?
The canonical SMILES for ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one is CC.CC.CC.CC.[C-]#[N+]c1cccc(Cc2cccc(OCC(C)=O)c2)c1.[C-]#[N+]c1cccc(Cc2ccccc2OCC(C)=O)c1.
What is the InChIKey of ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one?
The InChIKey is LMAPKVWOGIJQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15NO2.4C2H6/c1-13(19)12-20-17-8-4-6-15(11-17)9-14-5-3-7-16(10-14)18-2;1-13(19)12-20-17-9-4-3-7-15(17)10-14-6-5-8-16(11-14)18-2;4*1-2/h3-8,10-11H,9,12H2,1H3;3-9,11H,10,12H2,1H3;4*1-2H3.
What are the key properties of ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one?
ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one has a molecular weight of 650.90 g/mol, XLogP of 11.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one;1-[3-[(3-isocyanophenyl)methyl]phenoxy]propan-2-one is sourced from PubChem (CID 159390403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).