[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

C23H19NO5 — CID 8021001

IUPAC[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19NO5/c1-3-4-5-10-20(25)29-14(2)23(28)24-15-11-12-18-19(13-15)22(27)17-9-7-6-8-16(17)21(18)26/h3-14H,1-2H3,(H,24,28)/b4-3+,10-5+/t14-/m0/s1
InChIKeyWATUBGYFBSUBEH-PVLGIUPUSA-N
MW389.41 g/mol
LogP3.46
Rot. Bonds5

About [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 8021001) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID8021001
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H19NO5/c1-3-4-5-10-20(25)29-14(2)23(28)24-15-11-12-18-19(13-15)22(27)17-9-7-6-8-16(17)21(18)26/h3-14H,1-2H3,(H,24,28)/b4-3+,10-5+/t14-/m0/s1
InChIKeyWATUBGYFBSUBEH-PVLGIUPUSA-N
XLogP3.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 3277277
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
CID 7796781
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316551
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020994
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 8021001) is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is WATUBGYFBSUBEH-PVLGIUPUSA-N. The full InChI is InChI=1S/C23H19NO5/c1-3-4-5-10-20(25)29-14(2)23(28)24-15-11-12-18-19(13-15)22(27)17-9-7-6-8-16(17)21(18)26/h3-14H,1-2H3,(H,24,28)/b4-3+,10-5+/t14-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 389.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 8021001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).