3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane

C52H37N3O16 — CID 159811016

IUPAC3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane
SMILESC.C.C.Nc1cccc(C(=O)O)c1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=COc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C28H14N2O8.C14H4O6.C7H7NO2.3CH4/c31-13-38-17-6-2-5-16(12-17)30-26(34)20-9-7-18-22-19(8-10-21(23(20)22)27(30)35)25(33)29(24(18)32)15-4-1-3-14(11-15)28(36)37;15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11;8-6-3-1-2-5(4-6)7(9)10;;;/h1-13H,(H,36,37);1-4H;1-4H,8H2,(H,9,10);3*1H4
InChIKeyNLAFWBXFUKUSNE-UHFFFAOYSA-N
MW959.87 g/mol
LogP8.01
Rot. Bonds6

About 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane

3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane (PubChem CID 159811016) has the molecular formula C52H37N3O16 and a molecular weight of 959.87 g/mol. Its IUPAC name is 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane.

Molecular Properties

Compound Name3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane
PubChem CID159811016
Molecular FormulaC52H37N3O16
Molecular Weight959.87 g/mol
Exact Mass959.22
IUPAC Name3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane
SMILESC.C.C.Nc1cccc(C(=O)O)c1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=COc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C28H14N2O8.C14H4O6.C7H7NO2.3CH4/c31-13-38-17-6-2-5-16(12-17)30-26(34)20-9-7-18-22-19(8-10-21(23(20)22)27(30)35)25(33)29(24(18)32)15-4-1-3-14(11-15)28(36)37;15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11;8-6-3-1-2-5(4-6)7(9)10;;;/h1-13H,(H,36,37);1-4H;1-4H,8H2,(H,9,10);3*1H4
InChIKeyNLAFWBXFUKUSNE-UHFFFAOYSA-N
XLogP8.01
TPSA288.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.87
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane?
The IUPAC name of 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane (CID 159811016) is 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane.
What is the SMILES notation for 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane?
The canonical SMILES for 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane is C.C.C.Nc1cccc(C(=O)O)c1.O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O.O=COc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1.
What is the InChIKey of 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane?
The InChIKey is NLAFWBXFUKUSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8.C14H4O6.C7H7NO2.3CH4/c31-13-38-17-6-2-5-16(12-17)30-26(34)20-9-7-18-22-19(8-10-21(23(20)22)27(30)35)25(33)29(24(18)32)15-4-1-3-14(11-15)28(36)37;15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11;8-6-3-1-2-5(4-6)7(9)10;;;/h1-13H,(H,36,37);1-4H;1-4H,8H2,(H,9,10);3*1H4.
What are the key properties of 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane?
3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane has a molecular weight of 959.87 g/mol, XLogP of 8.01, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;3-[13-(3-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;methane is sourced from PubChem (CID 159811016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).