4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid

C39H20Br4O12 — CID 169313113

IUPAC4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3c(Br)cc4c(c3Br)CC3=C(Br)C(=O)C(Br)=CC3=C4c3ccccc3C(=O)O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C39H20Br4O12/c1-54-38(52)26-11-16(6-8-19(26)36(48)49)32(44)15-7-9-20(25(10-15)37(50)51)39(53)55-34-28(41)14-22-24(31(34)43)12-23-21(13-27(40)33(45)30(23)42)29(22)17-4-2-3-5-18(17)35(46)47/h2-11,13-14H,12H2,1H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeySRPXFYPQLVJCSB-UHFFFAOYSA-N
MW1000.19 g/mol
LogP8.41
Rot. Bonds9

About 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid

4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (PubChem CID 169313113) has the molecular formula C39H20Br4O12 and a molecular weight of 1000.19 g/mol. Its IUPAC name is 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
PubChem CID169313113
Molecular FormulaC39H20Br4O12
Molecular Weight1000.19 g/mol
Exact Mass995.77
IUPAC Name4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3c(Br)cc4c(c3Br)CC3=C(Br)C(=O)C(Br)=CC3=C4c3ccccc3C(=O)O)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C39H20Br4O12/c1-54-38(52)26-11-16(6-8-19(26)36(48)49)32(44)15-7-9-20(25(10-15)37(50)51)39(53)55-34-28(41)14-22-24(31(34)43)12-23-21(13-27(40)33(45)30(23)42)29(22)17-4-2-3-5-18(17)35(46)47/h2-11,13-14H,12H2,1H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeySRPXFYPQLVJCSB-UHFFFAOYSA-N
XLogP8.41
TPSA198.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.19
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid with MolForge

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Related Compounds

4-[3-carboxy-4-[(7,11,13,16,18,22,24-heptahydroxy-9,20-dioxo-5-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21,23,25-tridecaenyl)oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 169313111
4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-methoxycarbonylbenzoic acid
CID 142574667
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
ethane;4-methoxycarbonylphthalic acid
CID 143938031
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
methyl 2-(3-hydroxyphenyl)-5-[2-(3-hydroxyphenyl)benzoyl]benzoate
CID 56850366
4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
CID 154182109
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The IUPAC name of 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid (CID 169313113) is 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(=O)c2ccc(C(=O)Oc3c(Br)cc4c(c3Br)CC3=C(Br)C(=O)C(Br)=CC3=C4c3ccccc3C(=O)O)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
The InChIKey is SRPXFYPQLVJCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20Br4O12/c1-54-38(52)26-11-16(6-8-19(26)36(48)49)32(44)15-7-9-20(25(10-15)37(50)51)39(53)55-34-28(41)14-22-24(31(34)43)12-23-21(13-27(40)33(45)30(23)42)29(22)17-4-2-3-5-18(17)35(46)47/h2-11,13-14H,12H2,1H3,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid?
4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid has a molecular weight of 1000.19 g/mol, XLogP of 8.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[[1,3,6,8-tetrabromo-10-(2-carboxyphenyl)-7-oxo-9H-anthracen-2-yl]oxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 169313113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).