2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone

C17H17ClO2 — CID 82051662

IUPAC2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone
SMILESCc1cccc(COc2ccc(C(=O)CCl)cc2C)c1
InChIInChI=1S/C17H17ClO2/c1-12-4-3-5-14(8-12)11-20-17-7-6-15(9-13(17)2)16(19)10-18/h3-9H,10-11H2,1-2H3
InChIKeyCPLFKHIFCJWYFT-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.30
Rot. Bonds5

About 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone

2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone (PubChem CID 82051662) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone
PubChem CID82051662
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone
SMILESCc1cccc(COc2ccc(C(=O)CCl)cc2C)c1
InChIInChI=1S/C17H17ClO2/c1-12-4-3-5-14(8-12)11-20-17-7-6-15(9-13(17)2)16(19)10-18/h3-9H,10-11H2,1-2H3
InChIKeyCPLFKHIFCJWYFT-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-methoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 6460672
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
trifluoro-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]boranuide
CID 63677902
5-methyl-2-[(3-methylphenyl)methoxy]phenol
CID 82051938
4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
CID 82051643
1-[3-fluoro-4-[(3-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779847

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone?
The IUPAC name of 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone (CID 82051662) is 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone is Cc1cccc(COc2ccc(C(=O)CCl)cc2C)c1.
What is the InChIKey of 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone?
The InChIKey is CPLFKHIFCJWYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12-4-3-5-14(8-12)11-20-17-7-6-15(9-13(17)2)16(19)10-18/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone?
2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone has a molecular weight of 288.77 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 82051662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).