(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C18H11BrClN3O3 — CID 18279610

IUPAC(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESN#Cc1ccc(OC(=O)CCn2cnc3ccc(Br)cc3c2=O)c(Cl)c1
InChIInChI=1S/C18H11BrClN3O3/c19-12-2-3-15-13(8-12)18(25)23(10-22-15)6-5-17(24)26-16-4-1-11(9-21)7-14(16)20/h1-4,7-8,10H,5-6H2
InChIKeyZIPLRAMIKUHBLF-UHFFFAOYSA-N
MW432.66 g/mol
LogP3.68
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 18279610) has the molecular formula C18H11BrClN3O3 and a molecular weight of 432.66 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID18279610
Molecular FormulaC18H11BrClN3O3
Molecular Weight432.66 g/mol
Exact Mass430.97
IUPAC Name(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESN#Cc1ccc(OC(=O)CCn2cnc3ccc(Br)cc3c2=O)c(Cl)c1
InChIInChI=1S/C18H11BrClN3O3/c19-12-2-3-15-13(8-12)18(25)23(10-22-15)6-5-17(24)26-16-4-1-11(9-21)7-14(16)20/h1-4,7-8,10H,5-6H2
InChIKeyZIPLRAMIKUHBLF-UHFFFAOYSA-N
XLogP3.68
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 4531532
2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516743
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
(2-fluorophenyl)methyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517319
methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
CID 36627249
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516585
6-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 3290687
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
CID 55571699
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 18279610) is (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is N#Cc1ccc(OC(=O)CCn2cnc3ccc(Br)cc3c2=O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is ZIPLRAMIKUHBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3O3/c19-12-2-3-15-13(8-12)18(25)23(10-22-15)6-5-17(24)26-16-4-1-11(9-21)7-14(16)20/h1-4,7-8,10H,5-6H2.
What are the key properties of (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
(2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 432.66 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 18279610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).