2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione

C24H16Cl2O7 — CID 13445965

IUPAC2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(OCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C24H16Cl2O7/c25-17-19(27)13-5-1-3-7-15(13)21(29)23(17)32-11-9-31-10-12-33-24-18(26)20(28)14-6-2-4-8-16(14)22(24)30/h1-8H,9-12H2
InChIKeyHBHHHTVGAZGYCE-UHFFFAOYSA-N
MW487.29 g/mol
LogP4.10
Rot. Bonds8

About 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione

2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione (PubChem CID 13445965) has the molecular formula C24H16Cl2O7 and a molecular weight of 487.29 g/mol. Its IUPAC name is 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
PubChem CID13445965
Molecular FormulaC24H16Cl2O7
Molecular Weight487.29 g/mol
Exact Mass486.03
IUPAC Name2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(OCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C24H16Cl2O7/c25-17-19(27)13-5-1-3-7-15(13)21(29)23(17)32-11-9-31-10-12-33-24-18(26)20(28)14-6-2-4-8-16(14)22(24)30/h1-8H,9-12H2
InChIKeyHBHHHTVGAZGYCE-UHFFFAOYSA-N
XLogP4.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione (CID 13445965) is 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione is O=C1C(Cl)=C(OCCOCCOC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione?
The InChIKey is HBHHHTVGAZGYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2O7/c25-17-19(27)13-5-1-3-7-15(13)21(29)23(17)32-11-9-31-10-12-33-24-18(26)20(28)14-6-2-4-8-16(14)22(24)30/h1-8H,9-12H2.
What are the key properties of 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione?
2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione has a molecular weight of 487.29 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione is sourced from PubChem (CID 13445965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).