6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid

C27H25NO5 — CID 145481415

IUPAC6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid
SMILESCNc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1.O=CCCC(=O)O
InChIInChI=1S/C23H19NO2.C4H6O3/c1-24-19-9-5-15(6-10-19)23-21-11-7-17(13-18(21)8-12-22(23)26)16-3-2-4-20(25)14-16;5-3-1-2-4(6)7/h2-14,24-26H,1H3;3H,1-2H2,(H,6,7)
InChIKeyWQXYZUZDLKGAPU-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.68
Rot. Bonds6

About 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid

6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid (PubChem CID 145481415) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid.

Molecular Properties

Compound Name6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid
PubChem CID145481415
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid
SMILESCNc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1.O=CCCC(=O)O
InChIInChI=1S/C23H19NO2.C4H6O3/c1-24-19-9-5-15(6-10-19)23-21-11-7-17(13-18(21)8-12-22(23)26)16-3-2-4-20(25)14-16;5-3-1-2-4(6)7/h2-14,24-26H,1H3;3H,1-2H2,(H,6,7)
InChIKeyWQXYZUZDLKGAPU-UHFFFAOYSA-N
XLogP5.68
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol
CID 145481416
3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]benzoic acid
CID 25069442
3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 59443442
6-(3-hydroxyphenyl)-1-pyridin-3-ylnaphthalen-2-ol
CID 24970356
(E)-3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]-N-phenylprop-2-enamide
CID 24949869
3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 25072940
4-fluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
CID 57384262
1-phenylnaphthalene-2,7-diol
CID 118054370
5-chloro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]thiophene-2-sulfonamide
CID 25073246
6-(3-acetylphenyl)-2-hydroxynaphthalene-1-carbaldehyde
CID 126763631
2-ethyl-4-(3-hydroxyphenyl)phenol
CID 101302560
[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]-piperazin-1-ylmethanone
CID 24949710

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid?
The IUPAC name of 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid (CID 145481415) is 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid.
What is the SMILES notation for 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid?
The canonical SMILES for 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid is CNc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cc1.O=CCCC(=O)O.
What is the InChIKey of 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid?
The InChIKey is WQXYZUZDLKGAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2.C4H6O3/c1-24-19-9-5-15(6-10-19)23-21-11-7-17(13-18(21)8-12-22(23)26)16-3-2-4-20(25)14-16;5-3-1-2-4(6)7/h2-14,24-26H,1H3;3H,1-2H2,(H,6,7).
What are the key properties of 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid?
6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid has a molecular weight of 443.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyphenyl)-1-[4-(methylamino)phenyl]naphthalen-2-ol;4-oxobutanoic acid is sourced from PubChem (CID 145481415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).