2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid

C24H20N2O5 — CID 42625382

IUPAC2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid
SMILESCn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21
InChIInChI=1S/C24H20N2O5/c1-26-21-12-14(6-9-17(21)16-10-8-15(27)13-19(16)23(26)29)7-11-22(28)25-20-5-3-2-4-18(20)24(30)31/h2-6,8-10,12-13,27H,7,11H2,1H3,(H,25,28)(H,30,31)
InChIKeyOEIQJASFNKOLHW-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.67
Rot. Bonds5

About 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid

2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid (PubChem CID 42625382) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid
PubChem CID42625382
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid
SMILESCn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21
InChIInChI=1S/C24H20N2O5/c1-26-21-12-14(6-9-17(21)16-10-8-15(27)13-19(16)23(26)29)7-11-22(28)25-20-5-3-2-4-18(20)24(30)31/h2-6,8-10,12-13,27H,7,11H2,1H3,(H,25,28)(H,30,31)
InChIKeyOEIQJASFNKOLHW-UHFFFAOYSA-N
XLogP3.67
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid (CID 42625382) is 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid is Cn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid?
The InChIKey is OEIQJASFNKOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-26-21-12-14(6-9-17(21)16-10-8-15(27)13-19(16)23(26)29)7-11-22(28)25-20-5-3-2-4-18(20)24(30)31/h2-6,8-10,12-13,27H,7,11H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid?
2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8-hydroxy-5-methyl-6-oxophenanthridin-3-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 42625382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).