2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione

C23H17ClO7 — CID 70468705

IUPAC2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(Cl)C(=O)c2ccccc2C1=O.COC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4.C11H7ClO3/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2;1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h3-6H,1-2H3;2-5H,1H3
InChIKeyUQWZPYJSXPBMQC-UHFFFAOYSA-N
MW440.84 g/mol
LogP3.73
Rot. Bonds3

About 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione

2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione (PubChem CID 70468705) has the molecular formula C23H17ClO7 and a molecular weight of 440.84 g/mol. Its IUPAC name is 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
PubChem CID70468705
Molecular FormulaC23H17ClO7
Molecular Weight440.84 g/mol
Exact Mass440.07
IUPAC Name2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(Cl)C(=O)c2ccccc2C1=O.COC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4.C11H7ClO3/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2;1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h3-6H,1-2H3;2-5H,1H3
InChIKeyUQWZPYJSXPBMQC-UHFFFAOYSA-N
XLogP3.73
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 53.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione (CID 70468705) is 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione is COC1=C(Cl)C(=O)c2ccccc2C1=O.COC1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione?
The InChIKey is UQWZPYJSXPBMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4.C11H7ClO3/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2;1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h3-6H,1-2H3;2-5H,1H3.
What are the key properties of 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione?
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione has a molecular weight of 440.84 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 70468705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).