2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid

C33H17Cl2N3O6 — CID 10283544

IUPAC2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid
SMILESO=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C33H17Cl2N3O6/c34-22-11-20-27(13-25(22)39)44-28-14-26(40)23(35)12-21(28)29(20)17-6-5-16(9-19(17)33(42)43)32(41)38-24-10-15-3-1-7-36-30(15)31-18(24)4-2-8-37-31/h1-14,39H,(H,38,41)(H,42,43)
InChIKeyYPXKJZCNISMUSG-UHFFFAOYSA-N
MW622.42 g/mol
LogP7.62
Rot. Bonds4

About 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid

2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid (PubChem CID 10283544) has the molecular formula C33H17Cl2N3O6 and a molecular weight of 622.42 g/mol. Its IUPAC name is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid
PubChem CID10283544
Molecular FormulaC33H17Cl2N3O6
Molecular Weight622.42 g/mol
Exact Mass621.05
IUPAC Name2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid
SMILESO=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1
InChIInChI=1S/C33H17Cl2N3O6/c34-22-11-20-27(13-25(22)39)44-28-14-26(40)23(35)12-21(28)29(20)17-6-5-16(9-19(17)33(42)43)32(41)38-24-10-15-3-1-7-36-30(15)31-18(24)4-2-8-37-31/h1-14,39H,(H,38,41)(H,42,43)
InChIKeyYPXKJZCNISMUSG-UHFFFAOYSA-N
XLogP7.62
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.42
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid (CID 10283544) is 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid is O=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1.
What is the InChIKey of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid?
The InChIKey is YPXKJZCNISMUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17Cl2N3O6/c34-22-11-20-27(13-25(22)39)44-28-14-26(40)23(35)12-21(28)29(20)17-6-5-16(9-19(17)33(42)43)32(41)38-24-10-15-3-1-7-36-30(15)31-18(24)4-2-8-37-31/h1-14,39H,(H,38,41)(H,42,43).
What are the key properties of 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid?
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid has a molecular weight of 622.42 g/mol, XLogP of 7.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-(1,10-phenanthrolin-5-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 10283544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).