10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

C25H15ClN4O3 — CID 139379823

IUPAC10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(Cl)c4)cc3)c2c1
InChIInChI=1S/C25H15ClN4O3/c26-18-3-1-2-16(10-18)14-33-20-8-6-19(7-9-20)30-22-11-15(13-27)4-5-17(22)12-21-23(30)28-25(32)29-24(21)31/h1-12H,14H2,(H,29,31,32)
InChIKeyADMRQDGQWPZWPG-UHFFFAOYSA-N
MW454.87 g/mol
LogP4.28
Rot. Bonds4

About 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile

10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (PubChem CID 139379823) has the molecular formula C25H15ClN4O3 and a molecular weight of 454.87 g/mol. Its IUPAC name is 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.

Molecular Properties

Compound Name10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
PubChem CID139379823
Molecular FormulaC25H15ClN4O3
Molecular Weight454.87 g/mol
Exact Mass454.08
IUPAC Name10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile
SMILESN#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(Cl)c4)cc3)c2c1
InChIInChI=1S/C25H15ClN4O3/c26-18-3-1-2-16(10-18)14-33-20-8-6-19(7-9-20)30-22-11-15(13-27)4-5-17(22)12-21-23(30)28-25(32)29-24(21)31/h1-12H,14H2,(H,29,31,32)
InChIKeyADMRQDGQWPZWPG-UHFFFAOYSA-N
XLogP4.28
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The IUPAC name of 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile (CID 139379823) is 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile.
What is the SMILES notation for 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The canonical SMILES for 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(Cl)c4)cc3)c2c1.
What is the InChIKey of 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
The InChIKey is ADMRQDGQWPZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O3/c26-18-3-1-2-16(10-18)14-33-20-8-6-19(7-9-20)30-22-11-15(13-27)4-5-17(22)12-21-23(30)28-25(32)29-24(21)31/h1-12H,14H2,(H,29,31,32).
What are the key properties of 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile?
10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile has a molecular weight of 454.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(3-chlorophenyl)methoxy]phenyl]-2,4-dioxopyrimido[4,5-b]quinoline-8-carbonitrile is sourced from PubChem (CID 139379823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).