4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid

C33H23ClN2O7 — CID 89203418

IUPAC4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCOc1ccc2cccc(NCc3c(O)ccc4c(-c5cc(C(=O)O)ccc5C(C)=O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H23ClN2O7/c1-16(37)19-8-6-18(33(40)41)12-21(19)30-20-9-10-26(38)23(32(20)43-28-14-27(39)24(34)13-22(28)30)15-35-25-5-3-4-17-7-11-29(42-2)36-31(17)25/h3-14,35,38H,15H2,1-2H3,(H,40,41)
InChIKeyZSEKGGVHZJHSEL-UHFFFAOYSA-N
MW595.01 g/mol
LogP6.99
Rot. Bonds7

About 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid

4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 89203418) has the molecular formula C33H23ClN2O7 and a molecular weight of 595.01 g/mol. Its IUPAC name is 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
PubChem CID89203418
Molecular FormulaC33H23ClN2O7
Molecular Weight595.01 g/mol
Exact Mass594.12
IUPAC Name4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCOc1ccc2cccc(NCc3c(O)ccc4c(-c5cc(C(=O)O)ccc5C(C)=O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C33H23ClN2O7/c1-16(37)19-8-6-18(33(40)41)12-21(19)30-20-9-10-26(38)23(32(20)43-28-14-27(39)24(34)13-22(28)30)15-35-25-5-3-4-17-7-11-29(42-2)36-31(17)25/h3-14,35,38H,15H2,1-2H3,(H,40,41)
InChIKeyZSEKGGVHZJHSEL-UHFFFAOYSA-N
XLogP6.99
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 89203418) is 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is COc1ccc2cccc(NCc3c(O)ccc4c(-c5cc(C(=O)O)ccc5C(C)=O)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is ZSEKGGVHZJHSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN2O7/c1-16(37)19-8-6-18(33(40)41)12-21(19)30-20-9-10-26(38)23(32(20)43-28-14-27(39)24(34)13-22(28)30)15-35-25-5-3-4-17-7-11-29(42-2)36-31(17)25/h3-14,35,38H,15H2,1-2H3,(H,40,41).
What are the key properties of 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 595.01 g/mol, XLogP of 6.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 89203418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).