pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate

C21H20INO10 — CID 4863313

IUPACpentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(I)cc2)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20INO10/c1-29-16(24)12-13(17(25)30-2)15(23-11-8-6-10(22)7-9-11)21(19(27)32-4,20(28)33-5)14(12)18(26)31-3/h6-9,23H,1-5H3
InChIKeyZGRFOQLGOKLGCQ-UHFFFAOYSA-N
MW573.29 g/mol
LogP1.12
Rot. Bonds7

About pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate

pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate (PubChem CID 4863313) has the molecular formula C21H20INO10 and a molecular weight of 573.29 g/mol. Its IUPAC name is pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate
PubChem CID4863313
Molecular FormulaC21H20INO10
Molecular Weight573.29 g/mol
Exact Mass573.01
IUPAC Namepentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate
SMILESCOC(=O)C1=C(Nc2ccc(I)cc2)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20INO10/c1-29-16(24)12-13(17(25)30-2)15(23-11-8-6-10(22)7-9-11)21(19(27)32-4,20(28)33-5)14(12)18(26)31-3/h6-9,23H,1-5H3
InChIKeyZGRFOQLGOKLGCQ-UHFFFAOYSA-N
XLogP1.12
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate 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

dimethyl 4,5-bis(4-iodoanilino)benzene-1,2-dicarboxylate
CID 10438979
methyl 1-(4-iodoanilino)cyclopropane-1-carboxylate
CID 90299079
pentamethyl 4-benzylcyclopenta-2,4-diene-1,1,2,3,5-pentacarboxylate
CID 10252976
methyl 5-[(4-iodophenyl)carbamoyl]thiophene-2-carboxylate
CID 38768210
dimethyl 2,2-bis(4-iodoanilino)propanedioate
CID 13331486
N-(4-iodophenyl)acetamide
CID 12147
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
N-(4-iodophenyl)-4-(methoxymethyl)benzamide
CID 8571988
N-(4-iodophenyl)-2,6-dimethoxybenzamide
CID 1019212
1-N,2-N-bis(4-iodophenyl)benzene-1,2-dicarboxamide
CID 2852267
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
2-fluoro-N-(4-iodophenyl)-6-methoxybenzamide
CID 65432477

Frequently Asked Questions

What is the IUPAC name of pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate?
The IUPAC name of pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate (CID 4863313) is pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate.
What is the SMILES notation for pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate?
The canonical SMILES for pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate is COC(=O)C1=C(Nc2ccc(I)cc2)C(C(=O)OC)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate?
The InChIKey is ZGRFOQLGOKLGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20INO10/c1-29-16(24)12-13(17(25)30-2)15(23-11-8-6-10(22)7-9-11)21(19(27)32-4,20(28)33-5)14(12)18(26)31-3/h6-9,23H,1-5H3.
What are the key properties of pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate?
pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate has a molecular weight of 573.29 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate is sourced from PubChem (CID 4863313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).