N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide

C27H18N2O4 — CID 21486214

IUPACN-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1)c1ccccc1
InChIInChI=1S/C27H18N2O4/c30-22-15-14-21(23-24(22)26(32)20-9-5-4-8-19(20)25(23)31)28-17-10-12-18(13-11-17)29-27(33)16-6-2-1-3-7-16/h1-15,28,30H,(H,29,33)
InChIKeyAQMIIASXMSBWRZ-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.16
Rot. Bonds4

About N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide

N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide (PubChem CID 21486214) has the molecular formula C27H18N2O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
PubChem CID21486214
Molecular FormulaC27H18N2O4
Molecular Weight434.45 g/mol
Exact Mass434.13
IUPAC NameN-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1)c1ccccc1
InChIInChI=1S/C27H18N2O4/c30-22-15-14-21(23-24(22)26(32)20-9-5-4-8-19(20)25(23)31)28-17-10-12-18(13-11-17)29-27(33)16-6-2-1-3-7-16/h1-15,28,30H,(H,29,33)
InChIKeyAQMIIASXMSBWRZ-UHFFFAOYSA-N
XLogP5.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
N-[4-(3-amino-4-hydroxyanilino)-3-hydroxyphenyl]benzamide
CID 118519925
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
N-[4-(2-cyanoanilino)phenyl]benzamide
CID 112989829
(4-benzamidophenyl)carbamic acid
CID 18543096
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 89029395
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide?
The IUPAC name of N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide (CID 21486214) is N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide.
What is the SMILES notation for N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide?
The canonical SMILES for N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide is O=C(Nc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1)c1ccccc1.
What is the InChIKey of N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide?
The InChIKey is AQMIIASXMSBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O4/c30-22-15-14-21(23-24(22)26(32)20-9-5-4-8-19(20)25(23)31)28-17-10-12-18(13-11-17)29-27(33)16-6-2-1-3-7-16/h1-15,28,30H,(H,29,33).
What are the key properties of N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide?
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide has a molecular weight of 434.45 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide is sourced from PubChem (CID 21486214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).