(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate

C13H13ClO4 — CID 14691845

IUPAC(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
SMILESCOc1ccc2c(c1)CCC(OC(=O)CCl)C2=O
InChIInChI=1S/C13H13ClO4/c1-17-9-3-4-10-8(6-9)2-5-11(13(10)16)18-12(15)7-14/h3-4,6,11H,2,5,7H2,1H3
InChIKeyQYKQJBVXXOEGHG-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.97
Rot. Bonds3

About (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate

(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate (PubChem CID 14691845) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
PubChem CID14691845
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
SMILESCOc1ccc2c(c1)CCC(OC(=O)CCl)C2=O
InChIInChI=1S/C13H13ClO4/c1-17-9-3-4-10-8(6-9)2-5-11(13(10)16)18-12(15)7-14/h3-4,6,11H,2,5,7H2,1H3
InChIKeyQYKQJBVXXOEGHG-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
CID 7056730
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate?
The IUPAC name of (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate (CID 14691845) is (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate.
What is the SMILES notation for (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate?
The canonical SMILES for (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate is COc1ccc2c(c1)CCC(OC(=O)CCl)C2=O.
What is the InChIKey of (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate?
The InChIKey is QYKQJBVXXOEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-17-9-3-4-10-8(6-9)2-5-11(13(10)16)18-12(15)7-14/h3-4,6,11H,2,5,7H2,1H3.
What are the key properties of (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate?
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate has a molecular weight of 268.70 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate is sourced from PubChem (CID 14691845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).