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

C31H26N2O8 — CID 6452814

IUPAC4-[(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
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14N2.C9H4O5.C9H8O3/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-8H,9,14-15H2;1-3H,(H,10,11);1-2,4-7H,3H2/t;;4-,5+,6-,7+
InChIKeyHRCKRBJBRGZFCN-PSHDLUJZSA-N
MW554.56 g/mol
LogP3.65
Rot. Bonds3

About 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

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 (PubChem CID 6452814) has the molecular formula C31H26N2O8 and a molecular weight of 554.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID6452814
Molecular FormulaC31H26N2O8
Molecular Weight554.56 g/mol
Exact Mass554.17
IUPAC Name4-[(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
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14N2.C9H4O5.C9H8O3/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-8H,9,14-15H2;1-3H,(H,10,11);1-2,4-7H,3H2/t;;4-,5+,6-,7+
InChIKeyHRCKRBJBRGZFCN-PSHDLUJZSA-N
XLogP3.65
TPSA176.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
1,3-Dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 6453358
Benzene-1,4-diamine;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 44147910
Skybond 703
CID 156614081
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
4-[(4-Aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 170852100
Benzene-1,3-dicarboxylic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 170852107
4-(4-Amino-2-methylphenyl)-3-methylaniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 170852208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is HRCKRBJBRGZFCN-PSHDLUJZSA-N. The full InChI is InChI=1S/C13H14N2.C9H4O5.C9H8O3/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-8H,9,14-15H2;1-3H,(H,10,11);1-2,4-7H,3H2/t;;4-,5+,6-,7+.
What are the key properties of 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?
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 has a molecular weight of 554.56 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6452814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).