2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone

C17H15NO2 — CID 88950115

IUPAC2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
SMILES[C-]#[N+]CC(=O)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C17H15NO2/c1-13-10-15(16(19)11-18-2)8-9-17(13)20-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1H3
InChIKeySIKNPUSUVRCOCT-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.68
Rot. Bonds5

About 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone

2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone (PubChem CID 88950115) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
PubChem CID88950115
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
SMILES[C-]#[N+]CC(=O)c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C17H15NO2/c1-13-10-15(16(19)11-18-2)8-9-17(13)20-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1H3
InChIKeySIKNPUSUVRCOCT-UHFFFAOYSA-N
XLogP3.68
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
CID 58510127
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 166747703
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone
CID 82051662
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone (CID 88950115) is 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone is [C-]#[N+]CC(=O)c1ccc(OCc2ccccc2)c(C)c1.
What is the InChIKey of 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone?
The InChIKey is SIKNPUSUVRCOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13-10-15(16(19)11-18-2)8-9-17(13)20-12-14-6-4-3-5-7-14/h3-10H,11-12H2,1H3.
What are the key properties of 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone?
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 88950115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).