4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one

C18H18ClFO2 — CID 82051643

IUPAC4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
SMILESCc1cc(C(=O)CCCCl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFO2/c1-13-11-15(17(21)3-2-10-19)6-9-18(13)22-12-14-4-7-16(20)8-5-14/h4-9,11H,2-3,10,12H2,1H3
InChIKeyQHTKAMAOKQIHSZ-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.91
Rot. Bonds7

About 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one

4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one (PubChem CID 82051643) has the molecular formula C18H18ClFO2 and a molecular weight of 320.79 g/mol. Its IUPAC name is 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
PubChem CID82051643
Molecular FormulaC18H18ClFO2
Molecular Weight320.79 g/mol
Exact Mass320.10
IUPAC Name4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
SMILESCc1cc(C(=O)CCCCl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFO2/c1-13-11-15(17(21)3-2-10-19)6-9-18(13)22-12-14-4-7-16(20)8-5-14/h4-9,11H,2-3,10,12H2,1H3
InChIKeyQHTKAMAOKQIHSZ-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.91
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

1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
CID 82051503
3-chloro-1-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]propan-1-one
CID 82051895
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762
2-chloro-1-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]ethanone
CID 82051662
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]ethanol
CID 82090144
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one?
The IUPAC name of 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one (CID 82051643) is 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one?
The canonical SMILES for 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one is Cc1cc(C(=O)CCCCl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one?
The InChIKey is QHTKAMAOKQIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO2/c1-13-11-15(17(21)3-2-10-19)6-9-18(13)22-12-14-4-7-16(20)8-5-14/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one?
4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one has a molecular weight of 320.79 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one is sourced from PubChem (CID 82051643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).