1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C30H24N2O11 — CID 6453358

IUPAC1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C(O)CCCCC(=O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C9H4O5.C6H10O4/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2;1-3H,(H,10,11);1-4H2,(H,7,8)(H,9,10)
InChIKeyORPOVDBLIWNXGD-UHFFFAOYSA-N
MW588.53 g/mol
LogP4.62
Rot. Bonds10

About 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 6453358) has the molecular formula C30H24N2O11 and a molecular weight of 588.53 g/mol. Its IUPAC name is 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID6453358
Molecular FormulaC30H24N2O11
Molecular Weight588.53 g/mol
Exact Mass588.14
IUPAC Name1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C(O)CCCCC(=O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C9H4O5.C6H10O4/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2;1-3H,(H,10,11);1-4H2,(H,7,8)(H,9,10)
InChIKeyORPOVDBLIWNXGD-UHFFFAOYSA-N
XLogP4.62
TPSA214.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene 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

Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 272598
Benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid--1,1'-methylenebis(4-isocyanatobenzene) (1/1)
CID 168264
4-[(4-Aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol
CID 170698
4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid;(1S,2R,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6452814
2,4-Diisocyanato-1-methylbenzene;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 6454325
Skybond 703
CID 156614081
1,3-Dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanatophenoxy)benzene
CID 170847894
4-[(4-Aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 170851667
4-[(4-Aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid
CID 170852092
1,3-Dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 170852099
4-[(4-Aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 170852100

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 6453358) is 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is O=C(O)CCCCC(=O)O.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is ORPOVDBLIWNXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C9H4O5.C6H10O4/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5(8)3-1-2-4-6(9)10/h1-8H,9H2;1-3H,(H,10,11);1-4H2,(H,7,8)(H,9,10).
What are the key properties of 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 588.53 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 6453358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).