2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione

C24H14Cl2O4 — CID 139785695

IUPAC2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(CC=CCC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C24H14Cl2O4/c25-19-17(21(27)13-7-1-3-9-15(13)23(19)29)11-5-6-12-18-20(26)24(30)16-10-4-2-8-14(16)22(18)28/h1-10H,11-12H2
InChIKeyKDMCSBKJVBYLRE-UHFFFAOYSA-N
MW437.28 g/mol
LogP5.47
Rot. Bonds4

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

2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione (PubChem CID 139785695) has the molecular formula C24H14Cl2O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
PubChem CID139785695
Molecular FormulaC24H14Cl2O4
Molecular Weight437.28 g/mol
Exact Mass436.03
IUPAC Name2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(CC=CCC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIInChI=1S/C24H14Cl2O4/c25-19-17(21(27)13-7-1-3-9-15(13)23(19)29)11-5-6-12-18-20(26)24(30)16-10-4-2-8-14(16)22(18)28/h1-10H,11-12H2
InChIKeyKDMCSBKJVBYLRE-UHFFFAOYSA-N
XLogP5.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-(3-ethoxy-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione
CID 139785684
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-[3-(bromomethyl)-1,4-dioxonaphthalen-2-yl]acetaldehyde
CID 135037634
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
3-[(E)-but-2-enyl]-4-hydroxynaphthalene-1,2-dione
CID 6091191
2-chloro-3-[2-[2-(3-chloro-1,4-dioxonaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene-1,4-dione
CID 13445965
2-chloro-3-ethylsulfanylnaphthalene-1,4-dione
CID 2728933
2-chloro-3-methoxynaphthalene-1,4-dione;2,3-dimethoxynaphthalene-1,4-dione
CID 70468705
2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 56649501
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 67824005
CID 67824005
phenanthrene-9,10-dione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione (CID 139785695) is 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione is O=C1C(Cl)=C(CC=CCC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
The InChIKey is KDMCSBKJVBYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2O4/c25-19-17(21(27)13-7-1-3-9-15(13)23(19)29)11-5-6-12-18-20(26)24(30)16-10-4-2-8-14(16)22(18)28/h1-10H,11-12H2.
What are the key properties of 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione?
2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione has a molecular weight of 437.28 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(3-chloro-1,4-dioxonaphthalen-2-yl)but-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).