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

C27H18N4O5 — CID 139368955

IUPACmethyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1
InChIInChI=1S/C27H18N4O5/c1-35-26(33)19-4-2-3-17(11-19)15-36-21-9-7-20(8-10-21)31-23-12-16(14-28)5-6-18(23)13-22-24(31)29-27(34)30-25(22)32/h2-13H,15H2,1H3,(H,30,32,34)
InChIKeyCZTLJXFEFYRTHE-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.42
Rot. Bonds5

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

methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate (PubChem CID 139368955) has the molecular formula C27H18N4O5 and a molecular weight of 478.46 g/mol. Its IUPAC name is methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
PubChem CID139368955
Molecular FormulaC27H18N4O5
Molecular Weight478.46 g/mol
Exact Mass478.13
IUPAC Namemethyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1
InChIInChI=1S/C27H18N4O5/c1-35-26(33)19-4-2-3-17(11-19)15-36-21-9-7-20(8-10-21)31-23-12-16(14-28)5-6-18(23)13-22-24(31)29-27(34)30-25(22)32/h2-13H,15H2,1H3,(H,30,32,34)
InChIKeyCZTLJXFEFYRTHE-UHFFFAOYSA-N
XLogP3.42
TPSA127.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

3-[[4-(8-Cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoic acid
CID 139368816
Methyl 3-[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoate
CID 139368907
Methyl 3-[8-cyano-10-(4-hydroxyphenyl)-2,4-dioxopyrimido[4,5-b]quinolin-3-yl]benzoate
CID 139368913
2,4-Dioxo-10-(4-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368918
3-[4-(8-Cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]benzoic acid
CID 139368954
2,4-Dioxo-10-(3-phenylmethoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368987
10-[4-[(3-Chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139379823
10-[4-(4-Fluorophenoxy)phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368851
2,4-Dioxo-10-(4-phenoxyphenyl)pyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368930
10-[4-[(4-Chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 139368970
10-[4-[(4-Bromophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 148522856
10-(4-Methoxyphenyl)-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
CID 71819005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate (CID 139368955) is methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1.
What is the InChIKey of methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate?
The InChIKey is CZTLJXFEFYRTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O5/c1-35-26(33)19-4-2-3-17(11-19)15-36-21-9-7-20(8-10-21)31-23-12-16(14-28)5-6-18(23)13-22-24(31)29-27(34)30-25(22)32/h2-13H,15H2,1H3,(H,30,32,34).
What are the key properties of methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate?
methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate has a molecular weight of 478.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 139368955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).