3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one

C16H17ClO2 — CID 82263210

IUPAC3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)CCCl)c2ccccc12
InChIInChI=1S/C16H17ClO2/c1-11(2)19-16-8-7-13(15(18)9-10-17)12-5-3-4-6-14(12)16/h3-8,11H,9-10H2,1-2H3
InChIKeyDIWWQBAIOKMXMS-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.44
Rot. Bonds5

About 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one

3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one (PubChem CID 82263210) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one
PubChem CID82263210
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)CCCl)c2ccccc12
InChIInChI=1S/C16H17ClO2/c1-11(2)19-16-8-7-13(15(18)9-10-17)12-5-3-4-6-14(12)16/h3-8,11H,9-10H2,1-2H3
InChIKeyDIWWQBAIOKMXMS-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.44
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

4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
CID 82263061
3-chloro-1-[2-(difluoromethoxy)phenyl]propan-1-one
CID 175668326
methyl 2-(4-propan-2-yloxynaphthalen-1-yl)acetate
CID 82550297
4-(4-methoxynaphthalen-1-yl)-4-oxobutanamide
CID 91102040
2-bromo-1-[1,4-di(propan-2-yloxy)naphthalen-2-yl]ethanone
CID 156502627
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
4-(1-methoxypropan-2-yloxy)naphthalene-1-carboxylic acid
CID 114088665
1-[4-(2-hydroxypropoxy)naphthalen-1-yl]propan-1-one
CID 3031026
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
CID 149125335
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-one
CID 82052059
1-bromo-4-propan-2-yloxynaphthalene
CID 15341859
2-(2-hydroxyethylamino)ethanol;4-(4-methoxynaphthalen-1-yl)-4-oxobutanoic acid
CID 71587270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one (CID 82263210) is 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one is CC(C)Oc1ccc(C(=O)CCCl)c2ccccc12.
What is the InChIKey of 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one?
The InChIKey is DIWWQBAIOKMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-11(2)19-16-8-7-13(15(18)9-10-17)12-5-3-4-6-14(12)16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one?
3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one has a molecular weight of 276.76 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one is sourced from PubChem (CID 82263210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).