4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione

C23H17NO3 — CID 70614302

IUPAC4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione
SMILESC=CCc1cc(Nc2ccccc2)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO3/c1-2-8-14-13-18(24-15-9-4-3-5-10-15)19-20(21(14)25)23(27)17-12-7-6-11-16(17)22(19)26/h2-7,9-13,24-25H,1,8H2
InChIKeyHWXLOEYRVOYOGP-UHFFFAOYSA-N
MW355.39 g/mol
LogP4.64
Rot. Bonds4

About 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione

4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione (PubChem CID 70614302) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione.

Molecular Properties

Compound Name4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione
PubChem CID70614302
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione
SMILESC=CCc1cc(Nc2ccccc2)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H17NO3/c1-2-8-14-13-18(24-15-9-4-3-5-10-15)19-20(21(14)25)23(27)17-12-7-6-11-16(17)22(19)26/h2-7,9-13,24-25H,1,8H2
InChIKeyHWXLOEYRVOYOGP-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
CID 170847208
CID 170847208
anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
CID 174357555
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1,8-dihydroxy-2-prop-2-enylanthracene-9,10-dione
CID 10540687
CID 71308378
CID 71308378
2-(2-hydroxy-3-prop-2-enylanilino)-6-prop-2-enylphenol
CID 70357054
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
1-hydroxy-5-methoxy-2-prop-2-enylanthracene-9,10-dione
CID 100970620

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione?
The IUPAC name of 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione (CID 70614302) is 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione.
What is the SMILES notation for 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione?
The canonical SMILES for 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione is C=CCc1cc(Nc2ccccc2)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione?
The InChIKey is HWXLOEYRVOYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c1-2-8-14-13-18(24-15-9-4-3-5-10-15)19-20(21(14)25)23(27)17-12-7-6-11-16(17)22(19)26/h2-7,9-13,24-25H,1,8H2.
What are the key properties of 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione?
4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione has a molecular weight of 355.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-hydroxy-2-prop-2-enylanthracene-9,10-dione is sourced from PubChem (CID 70614302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).