2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid

C28H14N2O10 — CID 102524592

IUPAC2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O
InChIInChI=1S/C28H14N2O10/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40)
InChIKeyHAKQPTGQQRGBDI-UHFFFAOYSA-N
MW538.42 g/mol
LogP3.25
Rot. Bonds4

About 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid

2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid (PubChem CID 102524592) has the molecular formula C28H14N2O10 and a molecular weight of 538.42 g/mol. Its IUPAC name is 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid
PubChem CID102524592
Molecular FormulaC28H14N2O10
Molecular Weight538.42 g/mol
Exact Mass538.06
IUPAC Name2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O
InChIInChI=1S/C28H14N2O10/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40)
InChIKeyHAKQPTGQQRGBDI-UHFFFAOYSA-N
XLogP3.25
TPSA189.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid with MolForge

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
6,13-bis(4-hydroxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1102901
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
3-[13-(5-carboxy-2-methylphenyl)-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]-4-methylbenzoic acid
CID 4079543
2-(2,4-dihydroxyphenyl)isoindole-1,3-dione
CID 168516422
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
CID 71234740
4-hydroxyphthalic acid;hydrate
CID 171991193
5-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)-2-hydroxybenzoic acid
CID 5085353
5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
CID 9499746

Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid?
The IUPAC name of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid (CID 102524592) is 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O.
What is the InChIKey of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid?
The InChIKey is HAKQPTGQQRGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O10/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40/h1-10,31-32H,(H,37,38)(H,39,40).
What are the key properties of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid?
2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid has a molecular weight of 538.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid is sourced from PubChem (CID 102524592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).