2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one

C36H26Cl4N4O2 — CID 138858437

IUPAC2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1CCCCn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C36H26Cl4N4O2/c37-25-15-11-23(29(39)21-25)13-17-33-41-31-9-3-1-7-27(31)35(45)43(33)19-5-6-20-44-34(18-14-24-12-16-26(38)22-30(24)40)42-32-10-4-2-8-28(32)36(44)46/h1-4,7-18,21-22H,5-6,19-20H2/b17-13+,18-14+
InChIKeyUMOATXPQYPVEAQ-HBKJEHTGSA-N
MW688.44 g/mol
LogP9.54
Rot. Bonds9

About 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one

2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one (PubChem CID 138858437) has the molecular formula C36H26Cl4N4O2 and a molecular weight of 688.44 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
PubChem CID138858437
Molecular FormulaC36H26Cl4N4O2
Molecular Weight688.44 g/mol
Exact Mass686.08
IUPAC Name2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1CCCCn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C36H26Cl4N4O2/c37-25-15-11-23(29(39)21-25)13-17-33-41-31-9-3-1-7-27(31)35(45)43(33)19-5-6-20-44-34(18-14-24-12-16-26(38)22-30(24)40)42-32-10-4-2-8-28(32)36(44)46/h1-4,7-18,21-22H,5-6,19-20H2/b17-13+,18-14+
InChIKeyUMOATXPQYPVEAQ-HBKJEHTGSA-N
XLogP9.54
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.44
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one with MolForge

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Related Compounds

3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6074343
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 2893509
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
3-[2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 36979871
3-(3-aminopropyl)-6-methyl-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 22484627
3-[(4-chlorophenyl)methyl]-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one
CID 53245568
3-benzyl-2-[(E)-2-(1H-indol-3-yl)ethenyl]quinazolin-4-one
CID 135408354
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one (CID 138858437) is 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one is O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1CCCCn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one?
The InChIKey is UMOATXPQYPVEAQ-HBKJEHTGSA-N. The full InChI is InChI=1S/C36H26Cl4N4O2/c37-25-15-11-23(29(39)21-25)13-17-33-41-31-9-3-1-7-27(31)35(45)43(33)19-5-6-20-44-34(18-14-24-12-16-26(38)22-30(24)40)42-32-10-4-2-8-28(32)36(44)46/h1-4,7-18,21-22H,5-6,19-20H2/b17-13+,18-14+.
What are the key properties of 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one?
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one has a molecular weight of 688.44 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-[4-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-oxoquinazolin-3-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 138858437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).