1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one

C18H19ClO2 — CID 90999211

IUPAC1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCl
InChIInChI=1S/C18H19ClO2/c1-14(18(20)12-19)11-15-7-9-17(10-8-15)21-13-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
InChIKeyZJSLCQUAAAAAPN-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.25
Rot. Bonds7

About 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one

1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one (PubChem CID 90999211) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
PubChem CID90999211
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCl
InChIInChI=1S/C18H19ClO2/c1-14(18(20)12-19)11-15-7-9-17(10-8-15)21-13-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3
InChIKeyZJSLCQUAAAAAPN-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.25
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

(2S)-2-methyl-1-(4-phenylmethoxyphenyl)hept-6-yn-3-one
CID 147264613
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
1-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-ol
CID 18927881
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
1-(2-phenoxypropyl)-4-phenylmethoxybenzene
CID 150936303
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
2-chloro-N-[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propyl]acetamide
CID 139759618

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one (CID 90999211) is 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one is CC(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCl.
What is the InChIKey of 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one?
The InChIKey is ZJSLCQUAAAAAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-14(18(20)12-19)11-15-7-9-17(10-8-15)21-13-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3.
What are the key properties of 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one?
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one has a molecular weight of 302.80 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one is sourced from PubChem (CID 90999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).