3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione

C52H40Cl2N4O4 — CID 160819801

IUPAC3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)c1cccc2c(=O)n(-c3ccc(C#Cc4ccccc4)cc3Cl)c(=O)n(C)c12.O=c1c2ccccc2n(C2CCC2)c(=O)n1-c1ccc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C26H19ClN2O2.C26H21ClN2O2/c27-22-17-19(14-13-18-7-2-1-3-8-18)15-16-24(22)29-25(30)21-11-4-5-12-23(21)28(26(29)31)20-9-6-10-20;1-17(2)20-10-7-11-21-24(20)28(3)26(31)29(25(21)30)23-15-14-19(16-22(23)27)13-12-18-8-5-4-6-9-18/h1-5,7-8,11-12,15-17,20H,6,9-10H2;4-11,14-17H,1-3H3
InChIKeySFJRPSTVOGJWOE-UHFFFAOYSA-N
MW855.82 g/mol
LogP9.80
Rot. Bonds4

About 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione

3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione (PubChem CID 160819801) has the molecular formula C52H40Cl2N4O4 and a molecular weight of 855.82 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione
PubChem CID160819801
Molecular FormulaC52H40Cl2N4O4
Molecular Weight855.82 g/mol
Exact Mass854.24
IUPAC Name3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)c1cccc2c(=O)n(-c3ccc(C#Cc4ccccc4)cc3Cl)c(=O)n(C)c12.O=c1c2ccccc2n(C2CCC2)c(=O)n1-c1ccc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C26H19ClN2O2.C26H21ClN2O2/c27-22-17-19(14-13-18-7-2-1-3-8-18)15-16-24(22)29-25(30)21-11-4-5-12-23(21)28(26(29)31)20-9-6-10-20;1-17(2)20-10-7-11-21-24(20)28(3)26(31)29(25(21)30)23-15-14-19(16-22(23)27)13-12-18-8-5-4-6-9-18/h1-5,7-8,11-12,15-17,20H,6,9-10H2;4-11,14-17H,1-3H3
InChIKeySFJRPSTVOGJWOE-UHFFFAOYSA-N
XLogP9.80
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.82
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione (CID 160819801) is 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione is CC(C)c1cccc2c(=O)n(-c3ccc(C#Cc4ccccc4)cc3Cl)c(=O)n(C)c12.O=c1c2ccccc2n(C2CCC2)c(=O)n1-c1ccc(C#Cc2ccccc2)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione?
The InChIKey is SFJRPSTVOGJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2.C26H21ClN2O2/c27-22-17-19(14-13-18-7-2-1-3-8-18)15-16-24(22)29-25(30)21-11-4-5-12-23(21)28(26(29)31)20-9-6-10-20;1-17(2)20-10-7-11-21-24(20)28(3)26(31)29(25(21)30)23-15-14-19(16-22(23)27)13-12-18-8-5-4-6-9-18/h1-5,7-8,11-12,15-17,20H,6,9-10H2;4-11,14-17H,1-3H3.
What are the key properties of 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione?
3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione has a molecular weight of 855.82 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-cyclobutylquinazoline-2,4-dione;3-[2-chloro-4-(2-phenylethynyl)phenyl]-1-methyl-8-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 160819801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).