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

C17H19ClO2 — CID 82263061

IUPAC4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
SMILESCC(C)Oc1ccc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C17H19ClO2/c1-12(2)20-16-10-9-13-6-3-4-7-14(13)17(16)15(19)8-5-11-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
InChIKeyCMBVPUPHNRZRTO-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.83
Rot. Bonds6

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

4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one (PubChem CID 82263061) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
PubChem CID82263061
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one
SMILESCC(C)Oc1ccc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C17H19ClO2/c1-12(2)20-16-10-9-13-6-3-4-7-14(13)17(16)15(19)8-5-11-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3
InChIKeyCMBVPUPHNRZRTO-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.83
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-methoxynaphthalen-1-yl)butan-1-one
CID 82051001
5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
CID 146007275
3-chloro-1-(4-propan-2-yloxynaphthalen-1-yl)propan-1-one
CID 82263210
N-(diaminomethylidene)-2-propan-2-yloxynaphthalene-1-carboxamide;hydrochloride
CID 22447285
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
2-propan-2-yloxynaphthalen-1-ol
CID 23272530
methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
CID 82550382
(2-propan-2-yloxynaphthalen-1-yl)boronic acid
CID 54911254
2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868
4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
CID 10354887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one (CID 82263061) is 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one is CC(C)Oc1ccc2ccccc2c1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one?
The InChIKey is CMBVPUPHNRZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-12(2)20-16-10-9-13-6-3-4-7-14(13)17(16)15(19)8-5-11-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3.
What are the key properties of 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one?
4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one has a molecular weight of 290.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-propan-2-yloxynaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 82263061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).