3-chloro-1-(4-heptylphenyl)propan-1-one

C16H23ClO — CID 18475165

IUPAC3-chloro-1-(4-heptylphenyl)propan-1-one
SMILESCCCCCCCc1ccc(C(=O)CCCl)cc1
InChIInChI=1S/C16H23ClO/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17/h8-11H,2-7,12-13H2,1H3
InChIKeyYLVVBVIIXDDUPQ-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.01
Rot. Bonds9

About 3-chloro-1-(4-heptylphenyl)propan-1-one

3-chloro-1-(4-heptylphenyl)propan-1-one (PubChem CID 18475165) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 3-chloro-1-(4-heptylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-heptylphenyl)propan-1-one
PubChem CID18475165
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name3-chloro-1-(4-heptylphenyl)propan-1-one
SMILESCCCCCCCc1ccc(C(=O)CCCl)cc1
InChIInChI=1S/C16H23ClO/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17/h8-11H,2-7,12-13H2,1H3
InChIKeyYLVVBVIIXDDUPQ-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[4-(6-hydroxyhexyl)phenyl]propan-1-one
CID 18759605
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
3-(dimethylamino)-1-(4-pentylphenyl)propan-1-one
CID 3951967
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
4-octylbenzamide;hydrochloride
CID 131740255
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-heptylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(4-heptylphenyl)propan-1-one (CID 18475165) is 3-chloro-1-(4-heptylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(4-heptylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(4-heptylphenyl)propan-1-one is CCCCCCCc1ccc(C(=O)CCCl)cc1.
What is the InChIKey of 3-chloro-1-(4-heptylphenyl)propan-1-one?
The InChIKey is YLVVBVIIXDDUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(18)12-13-17/h8-11H,2-7,12-13H2,1H3.
What are the key properties of 3-chloro-1-(4-heptylphenyl)propan-1-one?
3-chloro-1-(4-heptylphenyl)propan-1-one has a molecular weight of 266.81 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-heptylphenyl)propan-1-one is sourced from PubChem (CID 18475165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).