2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione

C18H13ClO2 — CID 147060272

IUPAC2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
SMILESO=C1C=C(CCc2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C18H13ClO2/c19-14-5-3-4-12(10-14)8-9-13-11-17(20)15-6-1-2-7-16(15)18(13)21/h1-7,10-11H,8-9H2
InChIKeyBDAPBNSDNHTICH-UHFFFAOYSA-N
MW296.75 g/mol
LogP4.28
Rot. Bonds3

About 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione

2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione (PubChem CID 147060272) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
PubChem CID147060272
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione
SMILESO=C1C=C(CCc2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C18H13ClO2/c19-14-5-3-4-12(10-14)8-9-13-11-17(20)15-6-1-2-7-16(15)18(13)21/h1-7,10-11H,8-9H2
InChIKeyBDAPBNSDNHTICH-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
CID 139943427
2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
CID 162676522
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
lithium (3-chlorophenyl)methylazanide
CID 142040890
2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
2-(3-chlorophenyl)ethyl-methylazanium
CID 42149679
azane;1,4-dioxonaphthalene-2-sulfonic acid
CID 131881245
2-(chloromethoxy)naphthalene-1,4-dione
CID 139943369
sodium;1,4-dioxonaphthalene-2-sulfonic acid;hydride
CID 173009524
3-chloro-5-[2-(3-chlorophenyl)ethyl]pyridine
CID 70026802
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
1-chloro-3-(3-fluoropropyl)benzene
CID 54201496

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione (CID 147060272) is 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione is O=C1C=C(CCc2cccc(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione?
The InChIKey is BDAPBNSDNHTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO2/c19-14-5-3-4-12(10-14)8-9-13-11-17(20)15-6-1-2-7-16(15)18(13)21/h1-7,10-11H,8-9H2.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione?
2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione has a molecular weight of 296.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 147060272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).