3-[13-(3-carboxyphenyl)-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

C28H14N2O8 — CID 1097040

IUPAC3-[13-(3-carboxyphenyl)-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
SMILESO=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C28H14N2O8/c31-23-17-7-9-19-22-20(26(34)30(25(19)33)16-6-2-4-14(12-16)28(37)38)10-8-18(21(17)22)24(32)29(23)15-5-1-3-13(11-15)27(35)36/h1-12H,(H,35,36)(H,37,38)
InChIKeyQMXCDSOENGRMRX-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.84
Rot. Bonds4

About 3-[13-(3-carboxyphenyl)-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

3-[13-(3-carboxyphenyl)-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 (PubChem CID 1097040) has the molecular formula C28H14N2O8 and a molecular weight of 506.43 g/mol. Its IUPAC name is 3-[13-(3-carboxyphenyl)-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.

Molecular Properties

Compound Name3-[13-(3-carboxyphenyl)-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
PubChem CID1097040
Molecular FormulaC28H14N2O8
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name3-[13-(3-carboxyphenyl)-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
SMILESO=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1
InChIInChI=1S/C28H14N2O8/c31-23-17-7-9-19-22-20(26(34)30(25(19)33)16-6-2-4-14(12-16)28(37)38)10-8-18(21(17)22)24(32)29(23)15-5-1-3-13(11-15)27(35)36/h1-12H,(H,35,36)(H,37,38)
InChIKeyQMXCDSOENGRMRX-UHFFFAOYSA-N
XLogP3.84
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[13-(3-carboxyphenyl)-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 with MolForge

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Related Compounds

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3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)benzoic acid
CID 745382
3-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1217275
2,7-Bis-(3-hydroxy-phenyl)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
CID 1102900
3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid
CID 1719457
2,7-Bis(4-hydroxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
CID 1102901
1,3-Dioxo-2-phenylbenzo[de]isoquinoline-6-carboxylic acid
CID 781894
2-(4-Carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
3-(5-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylbenzoic acid
CID 1202882
4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]benzoic acid
CID 2463883
3-[[4-[5-[(3-Carboxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[13-(3-carboxyphenyl)-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?
The IUPAC name of 3-[13-(3-carboxyphenyl)-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 (CID 1097040) is 3-[13-(3-carboxyphenyl)-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.
What is the SMILES notation for 3-[13-(3-carboxyphenyl)-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?
The canonical SMILES for 3-[13-(3-carboxyphenyl)-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 is O=C(O)c1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cccc(C(=O)O)c2)C4=O)c1.
What is the InChIKey of 3-[13-(3-carboxyphenyl)-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?
The InChIKey is QMXCDSOENGRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O8/c31-23-17-7-9-19-22-20(26(34)30(25(19)33)16-6-2-4-14(12-16)28(37)38)10-8-18(21(17)22)24(32)29(23)15-5-1-3-13(11-15)27(35)36/h1-12H,(H,35,36)(H,37,38).
What are the key properties of 3-[13-(3-carboxyphenyl)-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?
3-[13-(3-carboxyphenyl)-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 has a molecular weight of 506.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(3-carboxyphenyl)-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 is sourced from PubChem (CID 1097040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).