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

C26H16N4O5 — CID 139368816

IUPAC3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(C(=O)O)c4)cc3)c2c1
InChIInChI=1S/C26H16N4O5/c27-13-15-4-5-17-12-21-23(28-26(34)29-24(21)31)30(22(17)11-15)19-6-8-20(9-7-19)35-14-16-2-1-3-18(10-16)25(32)33/h1-12H,14H2,(H,32,33)(H,29,31,34)
InChIKeySOJKTYONPCJRAD-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.33
Rot. Bonds5

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

3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid (PubChem CID 139368816) has the molecular formula C26H16N4O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid
PubChem CID139368816
Molecular FormulaC26H16N4O5
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Name3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(C(=O)O)c4)cc3)c2c1
InChIInChI=1S/C26H16N4O5/c27-13-15-4-5-17-12-21-23(28-26(34)29-24(21)31)30(22(17)11-15)19-6-8-20(9-7-19)35-14-16-2-1-3-18(10-16)25(32)33/h1-12H,14H2,(H,32,33)(H,29,31,34)
InChIKeySOJKTYONPCJRAD-UHFFFAOYSA-N
XLogP3.33
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.33
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]methyl]benzoic acid?
The IUPAC name of 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid (CID 139368816) is 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(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]methyl]benzoic acid?
The InChIKey is SOJKTYONPCJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O5/c27-13-15-4-5-17-12-21-23(28-26(34)29-24(21)31)30(22(17)11-15)19-6-8-20(9-7-19)35-14-16-2-1-3-18(10-16)25(32)33/h1-12H,14H2,(H,32,33)(H,29,31,34).
What are the key properties of 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid?
3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid has a molecular weight of 464.44 g/mol, XLogP of 3.33, 5 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]methyl]benzoic acid is sourced from PubChem (CID 139368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).