2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione

C20H17IO3S — CID 141462660

IUPAC2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione
SMILESCOc1cc(C2=CC(=O)c3ccccc3C2=O)ccc1SCCCI
InChIInChI=1S/C20H17IO3S/c1-24-18-11-13(7-8-19(18)25-10-4-9-21)16-12-17(22)14-5-2-3-6-15(14)20(16)23/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyNFQAAVWIFLCSST-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.07
Rot. Bonds6

About 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione

2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione (PubChem CID 141462660) has the molecular formula C20H17IO3S and a molecular weight of 464.32 g/mol. Its IUPAC name is 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione
PubChem CID141462660
Molecular FormulaC20H17IO3S
Molecular Weight464.32 g/mol
Exact Mass463.99
IUPAC Name2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione
SMILESCOc1cc(C2=CC(=O)c3ccccc3C2=O)ccc1SCCCI
InChIInChI=1S/C20H17IO3S/c1-24-18-11-13(7-8-19(18)25-10-4-9-21)16-12-17(22)14-5-2-3-6-15(14)20(16)23/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyNFQAAVWIFLCSST-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione (CID 141462660) is 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione is COc1cc(C2=CC(=O)c3ccccc3C2=O)ccc1SCCCI.
What is the InChIKey of 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione?
The InChIKey is NFQAAVWIFLCSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IO3S/c1-24-18-11-13(7-8-19(18)25-10-4-9-21)16-12-17(22)14-5-2-3-6-15(14)20(16)23/h2-3,5-8,11-12H,4,9-10H2,1H3.
What are the key properties of 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione?
2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione has a molecular weight of 464.32 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-iodopropylsulfanyl)-3-methoxyphenyl]naphthalene-1,4-dione is sourced from PubChem (CID 141462660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).