4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene

C18H15NO2 — CID 22982884

IUPAC4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
SMILES[C-]#[N+]Cc1ccc(OCC#Cc2ccccc2)c(OC)c1
InChIInChI=1S/C18H15NO2/c1-19-14-16-10-11-17(18(13-16)20-2)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,12,14H2,2H3
InChIKeyYUMSJQKJOHTZFD-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.54
Rot. Bonds4

About 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene

4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene (PubChem CID 22982884) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
PubChem CID22982884
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
SMILES[C-]#[N+]Cc1ccc(OCC#Cc2ccccc2)c(OC)c1
InChIInChI=1S/C18H15NO2/c1-19-14-16-10-11-17(18(13-16)20-2)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,12,14H2,2H3
InChIKeyYUMSJQKJOHTZFD-UHFFFAOYSA-N
XLogP3.54
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 63366781
(1R)-1-[4-methoxy-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 82002752
N-[2-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21337013
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 62379196
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
N-methyl-1-[5-methyl-2-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340692
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
1-[4-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62338863
ethene;3-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142193293
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695
N-[[5-fluoro-2-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 107695708
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene?
The IUPAC name of 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene (CID 22982884) is 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene.
What is the SMILES notation for 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene?
The canonical SMILES for 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene is [C-]#[N+]Cc1ccc(OCC#Cc2ccccc2)c(OC)c1.
What is the InChIKey of 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene?
The InChIKey is YUMSJQKJOHTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-19-14-16-10-11-17(18(13-16)20-2)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,12,14H2,2H3.
What are the key properties of 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene?
4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene has a molecular weight of 277.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene is sourced from PubChem (CID 22982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).