methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate

C32H23ClN2O5 — CID 88911688

IUPACmethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3
InChIKeyJYJWJLRETPCDAK-UHFFFAOYSA-N
MW551.00 g/mol
LogP7.18
Rot. Bonds5

About methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate

methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (PubChem CID 88911688) has the molecular formula C32H23ClN2O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
PubChem CID88911688
Molecular FormulaC32H23ClN2O5
Molecular Weight551.00 g/mol
Exact Mass550.13
IUPAC Namemethyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3
InChIKeyJYJWJLRETPCDAK-UHFFFAOYSA-N
XLogP7.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate (CID 88911688) is methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is COC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
The InChIKey is JYJWJLRETPCDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O5/c1-17-6-3-4-8-19(17)29-20-11-13-26(36)22(31(20)40-28-15-27(37)23(33)14-21(28)29)16-34-24-9-5-7-18-10-12-25(32(38)39-2)35-30(18)24/h3-15,34,36H,16H2,1-2H3.
What are the key properties of methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate?
methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate has a molecular weight of 551.00 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 88911688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).