6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

C40H22O34 — CID 174945648

IUPAC6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C40H22O34/c1-4-72-36(65)18-15(33(61)62)19(39(68)73-37(66)16-11(29(53)54)7(25(45)46)5(23(41)42)8(26(47)48)12(16)30(55)56)22(21(35(64)71-3)20(18)34(63)70-2)40(69)74-38(67)17-13(31(57)58)9(27(49)50)6(24(43)44)10(28(51)52)14(17)32(59)60/h4H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyLWILKIJDVGPFGL-UHFFFAOYSA-N
MW1046.58 g/mol
LogP0.11
Rot. Bonds19

About 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (PubChem CID 174945648) has the molecular formula C40H22O34 and a molecular weight of 1046.58 g/mol. Its IUPAC name is 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.

Molecular Properties

Compound Name6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
PubChem CID174945648
Molecular FormulaC40H22O34
Molecular Weight1046.58 g/mol
Exact Mass1046.00
IUPAC Name6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C40H22O34/c1-4-72-36(65)18-15(33(61)62)19(39(68)73-37(66)16-11(29(53)54)7(25(45)46)5(23(41)42)8(26(47)48)12(16)30(55)56)22(21(35(64)71-3)20(18)34(63)70-2)40(69)74-38(67)17-13(31(57)58)9(27(49)50)6(24(43)44)10(28(51)52)14(17)32(59)60/h4H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyLWILKIJDVGPFGL-UHFFFAOYSA-N
XLogP0.11
TPSA575.94 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.58
LogP ≤ 50.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid with MolForge

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Related Compounds

bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
CID 154490646
6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174325049
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
CID 161082572

Frequently Asked Questions

What is the IUPAC name of 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The IUPAC name of 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (CID 174945648) is 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.
What is the SMILES notation for 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The canonical SMILES for 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is CCOC(=O)c1c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The InChIKey is LWILKIJDVGPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22O34/c1-4-72-36(65)18-15(33(61)62)19(39(68)73-37(66)16-11(29(53)54)7(25(45)46)5(23(41)42)8(26(47)48)12(16)30(55)56)22(21(35(64)71-3)20(18)34(63)70-2)40(69)74-38(67)17-13(31(57)58)9(27(49)50)6(24(43)44)10(28(51)52)14(17)32(59)60/h4H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid has a molecular weight of 1046.58 g/mol, XLogP of 0.11, 19 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is sourced from PubChem (CID 174945648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).