2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione

C23H17NO5S — CID 15958441

IUPAC2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(S(=O)c3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H17NO5S/c1-29-16-10-6-14(7-11-16)24-20-21(26)18-4-2-3-5-19(18)22(27)23(20)30(28)17-12-8-15(25)9-13-17/h2-13,24-25H,1H3
InChIKeyJXNJKOOXOYHVIE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.91
Rot. Bonds5

About 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione

2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione (PubChem CID 15958441) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione
PubChem CID15958441
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Name2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(S(=O)c3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H17NO5S/c1-29-16-10-6-14(7-11-16)24-20-21(26)18-4-2-3-5-19(18)22(27)23(20)30(28)17-12-8-15(25)9-13-17/h2-13,24-25H,1H3
InChIKeyJXNJKOOXOYHVIE-UHFFFAOYSA-N
XLogP3.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
2-[2-[2-(4-methoxyanilino)phenyl]phenyl]-N-(4-methoxyphenyl)aniline
CID 90151027
2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 57339364
N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]-N-(4-methoxyphenyl)formamide
CID 10071232
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
benzene-1,2-diol;4-methoxyphenol
CID 70292826
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
4-[1-(4-hydroxyphenyl)-1-phenylpropyl]phenol;4-methoxy-N-(4-methoxyphenyl)aniline
CID 18698969
methane;4-methoxyphenol
CID 159494332
anthracene-9,10-dione;benzene-1,4-diol
CID 70474233
2-[(4-methoxyphenyl)methylamino]-3-phenylnaphthalene-1,4-dione
CID 70694292

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione (CID 15958441) is 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione is COc1ccc(NC2=C(S(=O)c3ccc(O)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is JXNJKOOXOYHVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c1-29-16-10-6-14(7-11-16)24-20-21(26)18-4-2-3-5-19(18)22(27)23(20)30(28)17-12-8-15(25)9-13-17/h2-13,24-25H,1H3.
What are the key properties of 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione?
2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 419.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 15958441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).