4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one

C17H25ClO — CID 168997413

IUPAC4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one
SMILESCCCC(CCC)(C(=O)CC)c1cc(Cl)ccc1C
InChIInChI=1S/C17H25ClO/c1-5-10-17(11-6-2,16(19)7-3)15-12-14(18)9-8-13(15)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyILEVTBJEFLEYTP-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.47
Rot. Bonds7

About 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one

4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one (PubChem CID 168997413) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one
PubChem CID168997413
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one
SMILESCCCC(CCC)(C(=O)CC)c1cc(Cl)ccc1C
InChIInChI=1S/C17H25ClO/c1-5-10-17(11-6-2,16(19)7-3)15-12-14(18)9-8-13(15)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyILEVTBJEFLEYTP-UHFFFAOYSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 59875248
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CID 103842862
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
(5-chloro-2-methylphenyl) propanoate
CID 131155608
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
4-chloro-2-(2,2-dimethylpropyl)-1-methylbenzene
CID 20782922
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
2-amino-1-(5-chlorothiophen-2-yl)-2-methylpentan-1-one
CID 116556943
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one (CID 168997413) is 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one is CCCC(CCC)(C(=O)CC)c1cc(Cl)ccc1C.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one?
The InChIKey is ILEVTBJEFLEYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-5-10-17(11-6-2,16(19)7-3)15-12-14(18)9-8-13(15)4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one?
4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one has a molecular weight of 280.84 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-4-propylheptan-3-one is sourced from PubChem (CID 168997413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).