2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone

C17H14BrNO2 — CID 58510127

IUPAC2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
SMILES[C-]#[N+]c1ccc(COc2ccc(C(=O)CBr)cc2C)cc1
InChIInChI=1S/C17H14BrNO2/c1-12-9-14(16(20)10-18)5-8-17(12)21-11-13-3-6-15(19-2)7-4-13/h3-9H,10-11H2,1H3
InChIKeyNMWPJWXJVAWRCO-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.70
Rot. Bonds5

About 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone

2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone (PubChem CID 58510127) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
PubChem CID58510127
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone
SMILES[C-]#[N+]c1ccc(COc2ccc(C(=O)CBr)cc2C)cc1
InChIInChI=1S/C17H14BrNO2/c1-12-9-14(16(20)10-18)5-8-17(12)21-11-13-3-6-15(19-2)7-4-13/h3-9H,10-11H2,1H3
InChIKeyNMWPJWXJVAWRCO-UHFFFAOYSA-N
XLogP4.70
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
CID 82051643
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone (CID 58510127) is 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone is [C-]#[N+]c1ccc(COc2ccc(C(=O)CBr)cc2C)cc1.
What is the InChIKey of 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone?
The InChIKey is NMWPJWXJVAWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-12-9-14(16(20)10-18)5-8-17(12)21-11-13-3-6-15(19-2)7-4-13/h3-9H,10-11H2,1H3.
What are the key properties of 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone?
2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone has a molecular weight of 344.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(4-isocyanophenyl)methoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 58510127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).