3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid

C25H14N4O5 — CID 139368954

IUPAC3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)c2c1
InChIInChI=1S/C25H14N4O5/c26-13-14-4-5-15-12-20-22(27-25(33)28-23(20)30)29(21(15)10-14)17-6-8-18(9-7-17)34-19-3-1-2-16(11-19)24(31)32/h1-12H,(H,31,32)(H,28,30,33)
InChIKeyOPLLHUGSJPSERF-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.54
Rot. Bonds4

About 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid

3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid (PubChem CID 139368954) has the molecular formula C25H14N4O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid
PubChem CID139368954
Molecular FormulaC25H14N4O5
Molecular Weight450.41 g/mol
Exact Mass450.10
IUPAC Name3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)c2c1
InChIInChI=1S/C25H14N4O5/c26-13-14-4-5-15-12-20-22(27-25(33)28-23(20)30)29(21(15)10-14)17-6-8-18(9-7-17)34-19-3-1-2-16(11-19)24(31)32/h1-12H,(H,31,32)(H,28,30,33)
InChIKeyOPLLHUGSJPSERF-UHFFFAOYSA-N
XLogP3.54
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid?
The IUPAC name of 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid (CID 139368954) is 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid?
The canonical SMILES for 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)c2c1.
What is the InChIKey of 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid?
The InChIKey is OPLLHUGSJPSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N4O5/c26-13-14-4-5-15-12-20-22(27-25(33)28-23(20)30)29(21(15)10-14)17-6-8-18(9-7-17)34-19-3-1-2-16(11-19)24(31)32/h1-12H,(H,31,32)(H,28,30,33).
What are the key properties of 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid?
3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid has a molecular weight of 450.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid is sourced from PubChem (CID 139368954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).