1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid

C26H23NO4S — CID 145232938

IUPAC1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(NSc3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1C
InChIInChI=1S/C26H23NO4S/c1-15-12-20(13-16(2)17(15)3)31-19-10-8-18(9-11-19)27-32-24-14-23(26(29)30)25(28)22-7-5-4-6-21(22)24/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyXNHJYHGEIHSJMJ-UHFFFAOYSA-N
MW445.54 g/mol
LogP7.08
Rot. Bonds6

About 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid

1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid (PubChem CID 145232938) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
PubChem CID145232938
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(NSc3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1C
InChIInChI=1S/C26H23NO4S/c1-15-12-20(13-16(2)17(15)3)31-19-10-8-18(9-11-19)27-32-24-14-23(26(29)30)25(28)22-7-5-4-6-21(22)24/h4-14,27-28H,1-3H3,(H,29,30)
InChIKeyXNHJYHGEIHSJMJ-UHFFFAOYSA-N
XLogP7.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-4-(4-propan-2-yloxyanilino)sulfanylnaphthalene-2-carboxylic acid
CID 145232962
4-[4-(3-bromophenoxy)anilino]sulfanyl-1-hydroxynaphthalene-2-carboxylic acid
CID 145232975
4-(dimethylaminosulfanyl)-1-hydroxynaphthalene-2-carboxylic acid;ethane;1-hydroxy-4-(4-phenoxyphenyl)sulfinamoylnaphthalene-2-carboxylic acid
CID 145232970
1-hydroxy-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 20521545
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
1-hydroxy-4-[2-(4-methylphenoxy)ethoxy]naphthalene-2-carboxylic acid
CID 54339362
4-[[2-carboxy-4-[(4-phenoxyphenyl)sulfamoyl]naphthalen-1-yl]oxymethyl-methylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480876
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
1-hydroxy-4-(naphthalen-2-ylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480781
2-methyl-5-phenoxy-3-propan-2-yloxybenzoic acid
CID 66969425
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid (CID 145232938) is 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid is Cc1cc(Oc2ccc(NSc3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1C.
What is the InChIKey of 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid?
The InChIKey is XNHJYHGEIHSJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-15-12-20(13-16(2)17(15)3)31-19-10-8-18(9-11-19)27-32-24-14-23(26(29)30)25(28)22-7-5-4-6-21(22)24/h4-14,27-28H,1-3H3,(H,29,30).
What are the key properties of 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid?
1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[4-(3,4,5-trimethylphenoxy)anilino]sulfanylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 145232938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).