3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione

C26H17NO4 — CID 155377409

IUPAC3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)c1=O
InChIInChI=1S/C26H17NO4/c28-22-15-18(13-14-20(22)23-24(29)26(31)25(23)30)27(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15,28-29H
InChIKeyMJAKTNPOUADMQA-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.98
Rot. Bonds4

About 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione

3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 155377409) has the molecular formula C26H17NO4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
PubChem CID155377409
Molecular FormulaC26H17NO4
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(O)c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)c1=O
InChIInChI=1S/C26H17NO4/c28-22-15-18(13-14-20(22)23-24(29)26(31)25(23)30)27(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15,28-29H
InChIKeyMJAKTNPOUADMQA-UHFFFAOYSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
2-[[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]methylidene]indene-1,3-dione
CID 175154883
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
N,N-diphenylnaphthalen-1-amine
CID 11392281
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]naphthalen-1-yl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612695
3-N,3-N-dimethyl-1-N-naphthalen-1-yl-1-N,4-diphenylbenzene-1,3-diamine;methane
CID 174429724
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 166859975
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
11-N',17-N'-dinaphthalen-1-yl-11-N',17-N'-diphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262417
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione (CID 155377409) is 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione is O=c1c(O)c(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2O)c1=O.
What is the InChIKey of 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is MJAKTNPOUADMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO4/c28-22-15-18(13-14-20(22)23-24(29)26(31)25(23)30)27(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15,28-29H.
What are the key properties of 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione?
3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 407.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-hydroxy-4-(N-naphthalen-1-ylanilino)phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).