3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid

C24H23ClN2O11 — CID 90838865

IUPAC3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(O)c(O)c(O)c(NC(O)(O)C3(O)CC(O)(C(O)c4cccc(Cl)c4)N3)c2O)c1
InChIInChI=1S/C24H23ClN2O11/c25-13-6-2-4-11(8-13)20(32)22(35)9-23(36,27-22)24(37,38)26-15-16(28)14(17(29)19(31)18(15)30)10-3-1-5-12(7-10)21(33)34/h1-8,20,26-32,35-38H,9H2,(H,33,34)
InChIKeyZOBBJUNNPFQERV-UHFFFAOYSA-N
MW550.90 g/mol
LogP0.68
Rot. Bonds7

About 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid

3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid (PubChem CID 90838865) has the molecular formula C24H23ClN2O11 and a molecular weight of 550.90 g/mol. Its IUPAC name is 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid
PubChem CID90838865
Molecular FormulaC24H23ClN2O11
Molecular Weight550.90 g/mol
Exact Mass550.10
IUPAC Name3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2c(O)c(O)c(O)c(NC(O)(O)C3(O)CC(O)(C(O)c4cccc(Cl)c4)N3)c2O)c1
InChIInChI=1S/C24H23ClN2O11/c25-13-6-2-4-11(8-13)20(32)22(35)9-23(36,27-22)24(37,38)26-15-16(28)14(17(29)19(31)18(15)30)10-3-1-5-12(7-10)21(33)34/h1-8,20,26-32,35-38H,9H2,(H,33,34)
InChIKeyZOBBJUNNPFQERV-UHFFFAOYSA-N
XLogP0.68
TPSA243.43 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 50.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid (CID 90838865) is 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid is O=C(O)c1cccc(-c2c(O)c(O)c(O)c(NC(O)(O)C3(O)CC(O)(C(O)c4cccc(Cl)c4)N3)c2O)c1.
What is the InChIKey of 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid?
The InChIKey is ZOBBJUNNPFQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O11/c25-13-6-2-4-11(8-13)20(32)22(35)9-23(36,27-22)24(37,38)26-15-16(28)14(17(29)19(31)18(15)30)10-3-1-5-12(7-10)21(33)34/h1-8,20,26-32,35-38H,9H2,(H,33,34).
What are the key properties of 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid?
3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid has a molecular weight of 550.90 g/mol, XLogP of 0.68, 7 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid is sourced from PubChem (CID 90838865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).