4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid

C44H40N2O10 — CID 135801348

IUPAC4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C(=N/[H])c5ccc(C(=O)O)cc5)c4c3O)c(O)c12
InChIInChI=1S/C44H40N2O10/c1-17(2)27-25-15-19(5)29(37(47)31(25)33(41(51)39(27)49)35(45)21-7-11-23(12-8-21)43(53)54)30-20(6)16-26-28(18(3)4)40(50)42(52)34(32(26)38(30)48)36(46)22-9-13-24(14-10-22)44(55)56/h7-18,45-52H,1-6H3,(H,53,54)(H,55,56)/b45-35+,46-36+
InChIKeyRIARVZHKOGQQSL-HZOSDRPUSA-N
MW756.81 g/mol
LogP8.99
Rot. Bonds9

About 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid

4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid (PubChem CID 135801348) has the molecular formula C44H40N2O10 and a molecular weight of 756.81 g/mol. Its IUPAC name is 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid.

Molecular Properties

Compound Name4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid
PubChem CID135801348
Molecular FormulaC44H40N2O10
Molecular Weight756.81 g/mol
Exact Mass756.27
IUPAC Name4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C(=N/[H])c5ccc(C(=O)O)cc5)c4c3O)c(O)c12
InChIInChI=1S/C44H40N2O10/c1-17(2)27-25-15-19(5)29(37(47)31(25)33(41(51)39(27)49)35(45)21-7-11-23(12-8-21)43(53)54)30-20(6)16-26-28(18(3)4)40(50)42(52)34(32(26)38(30)48)36(46)22-9-13-24(14-10-22)44(55)56/h7-18,45-52H,1-6H3,(H,53,54)(H,55,56)/b45-35+,46-36+
InChIKeyRIARVZHKOGQQSL-HZOSDRPUSA-N
XLogP8.99
TPSA243.68 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.81
LogP ≤ 58.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid?
The IUPAC name of 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid (CID 135801348) is 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid.
What is the SMILES notation for 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid?
The canonical SMILES for 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1)c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C(=N/[H])c5ccc(C(=O)O)cc5)c4c3O)c(O)c12.
What is the InChIKey of 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid?
The InChIKey is RIARVZHKOGQQSL-HZOSDRPUSA-N. The full InChI is InChI=1S/C44H40N2O10/c1-17(2)27-25-15-19(5)29(37(47)31(25)33(41(51)39(27)49)35(45)21-7-11-23(12-8-21)43(53)54)30-20(6)16-26-28(18(3)4)40(50)42(52)34(32(26)38(30)48)36(46)22-9-13-24(14-10-22)44(55)56/h7-18,45-52H,1-6H3,(H,53,54)(H,55,56)/b45-35+,46-36+.
What are the key properties of 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid?
4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid has a molecular weight of 756.81 g/mol, XLogP of 8.99, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[8-(4-carboxybenzenecarboximidoyl)-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboximidoyl]benzoic acid is sourced from PubChem (CID 135801348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).