(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate

C28H28N2O4 — CID 54228404

IUPAC(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCc1ccc(OC(=O)c2cc(N)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)34-28(33)21-16-22(29)23-24(25(21)30)27(32)20-11-8-7-10-19(20)26(23)31/h7-8,10-16H,2-6,9,29-30H2,1H3
InChIKeyQHMHMNHAYYODQR-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.36
Rot. Bonds8

About (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate

(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 54228404) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
PubChem CID54228404
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCCCCc1ccc(OC(=O)c2cc(N)c3c(c2N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)34-28(33)21-16-22(29)23-24(25(21)30)27(32)20-11-8-7-10-19(20)26(23)31/h7-8,10-16H,2-6,9,29-30H2,1H3
InChIKeyQHMHMNHAYYODQR-UHFFFAOYSA-N
XLogP5.36
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate (CID 54228404) is (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate is CCCCCCCc1ccc(OC(=O)c2cc(N)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QHMHMNHAYYODQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-2-3-4-5-6-9-17-12-14-18(15-13-17)34-28(33)21-16-22(29)23-24(25(21)30)27(32)20-11-8-7-10-19(20)26(23)31/h7-8,10-16H,2-6,9,29-30H2,1H3.
What are the key properties of (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
(4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 54228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).