4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one

C21H25ClO2 — CID 160827198

IUPAC4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25ClO2/c1-21(2,3)16-10-8-15(9-11-16)6-5-7-19(23)18-14-17(22)12-13-20(18)24-4/h8-14H,5-7H2,1-4H3
InChIKeySGIIPHKQGDMHHP-UHFFFAOYSA-N
MW344.88 g/mol
LogP5.85
Rot. Bonds6

About 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one

4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one (PubChem CID 160827198) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
PubChem CID160827198
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25ClO2/c1-21(2,3)16-10-8-15(9-11-16)6-5-7-19(23)18-14-17(22)12-13-20(18)24-4/h8-14H,5-7H2,1-4H3
InChIKeySGIIPHKQGDMHHP-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
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1-(5-chloro-2-methoxyphenyl)-4-thiophen-2-ylbutan-1-one
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CID 116610213
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
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1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
sodium 4-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenyl]butanoate
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3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one?
The IUPAC name of 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one (CID 160827198) is 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one is COc1ccc(Cl)cc1C(=O)CCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one?
The InChIKey is SGIIPHKQGDMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-21(2,3)16-10-8-15(9-11-16)6-5-7-19(23)18-14-17(22)12-13-20(18)24-4/h8-14H,5-7H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one?
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one has a molecular weight of 344.88 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one is sourced from PubChem (CID 160827198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).