2-chloro-3-pentoxynaphthalene-1,4-dione

C15H15ClO3 — CID 10945787

IUPAC2-chloro-3-pentoxynaphthalene-1,4-dione
SMILESCCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15ClO3/c1-2-3-6-9-19-15-12(16)13(17)10-7-4-5-8-11(10)14(15)18/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyFKTNEHBPOUNDCU-UHFFFAOYSA-N
MW278.73 g/mol
LogP3.72
Rot. Bonds5

About 2-chloro-3-pentoxynaphthalene-1,4-dione

2-chloro-3-pentoxynaphthalene-1,4-dione (PubChem CID 10945787) has the molecular formula C15H15ClO3 and a molecular weight of 278.73 g/mol. Its IUPAC name is 2-chloro-3-pentoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-pentoxynaphthalene-1,4-dione
PubChem CID10945787
Molecular FormulaC15H15ClO3
Molecular Weight278.73 g/mol
Exact Mass278.07
IUPAC Name2-chloro-3-pentoxynaphthalene-1,4-dione
SMILESCCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15ClO3/c1-2-3-6-9-19-15-12(16)13(17)10-7-4-5-8-11(10)14(15)18/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyFKTNEHBPOUNDCU-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-3-chloronaphthalene-1,4-dione
CID 11118965
2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
CID 13445965
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
2-ethoxy-3-tributylstannylnaphthalene-1,4-dione
CID 15174825
2-[1-(1,4-dioxo-3-propoxynaphthalen-2-yl)ethyl]-3-propoxynaphthalene-1,4-dione
CID 139785691
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
2,5-bis(4-bromobutoxy)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
CID 139649065
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
2-(6-bromohexoxy)-3-methylnaphthalene-1,4-dione
CID 89429037
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-pentoxynaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-pentoxynaphthalene-1,4-dione (CID 10945787) is 2-chloro-3-pentoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-pentoxynaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-pentoxynaphthalene-1,4-dione is CCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-pentoxynaphthalene-1,4-dione?
The InChIKey is FKTNEHBPOUNDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-2-3-6-9-19-15-12(16)13(17)10-7-4-5-8-11(10)14(15)18/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 2-chloro-3-pentoxynaphthalene-1,4-dione?
2-chloro-3-pentoxynaphthalene-1,4-dione has a molecular weight of 278.73 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-pentoxynaphthalene-1,4-dione is sourced from PubChem (CID 10945787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).