2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one

C36H21Cl4N5O4 — CID 71597854

IUPAC2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c2c1
InChIInChI=1S/C36H21Cl4N5O4/c37-26-10-4-1-7-22(26)33-41-30-12-6-3-9-24(30)35(46)43(33)16-15-20-13-14-31-25(17-20)36(47)44(34(42-31)23-8-2-5-11-27(23)38)32-28(39)18-21(45(48)49)19-29(32)40/h1-14,17-19H,15-16H2
InChIKeySZHQTPLLMBXIFO-UHFFFAOYSA-N
MW729.41 g/mol
LogP9.19
Rot. Bonds7

About 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one

2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one (PubChem CID 71597854) has the molecular formula C36H21Cl4N5O4 and a molecular weight of 729.41 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one
PubChem CID71597854
Molecular FormulaC36H21Cl4N5O4
Molecular Weight729.41 g/mol
Exact Mass727.03
IUPAC Name2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c2c1
InChIInChI=1S/C36H21Cl4N5O4/c37-26-10-4-1-7-22(26)33-41-30-12-6-3-9-24(30)35(46)43(33)16-15-20-13-14-31-25(17-20)36(47)44(34(42-31)23-8-2-5-11-27(23)38)32-28(39)18-21(45(48)49)19-29(32)40/h1-14,17-19H,15-16H2
InChIKeySZHQTPLLMBXIFO-UHFFFAOYSA-N
XLogP9.19
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.41
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-chlorophenyl)phenyl]methyl]-2-methyl-6-nitroquinazolin-4-one
CID 1174088
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
CID 1417209
2-(2-chlorophenyl)-3-(2-hydroxyphenyl)quinazolin-4-one
CID 716325
3-[2-(4-hydroxyphenyl)ethyl]-2-phenylquinazolin-4-one
CID 142893421
CID 135503775
CID 135503775
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
N-[3-butyl-2-(2-chlorophenyl)-4-oxoquinazolin-6-yl]acetamide
CID 11773088
2-[2-[(2-chloro-4-nitrophenoxy)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 7865977
3-[2-(2-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)quinazolin-4-one
CID 135430569
2-chloro-N-[2-(2-fluorophenyl)-4-oxoquinazolin-3-yl]-4-nitrobenzamide
CID 23854977
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
7-bromo-2-(2-chlorophenyl)-3-phenylquinazolin-4-one
CID 155671998

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one (CID 71597854) is 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one?
The InChIKey is SZHQTPLLMBXIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21Cl4N5O4/c37-26-10-4-1-7-22(26)33-41-30-12-6-3-9-24(30)35(46)43(33)16-15-20-13-14-31-25(17-20)36(47)44(34(42-31)23-8-2-5-11-27(23)38)32-28(39)18-21(45(48)49)19-29(32)40/h1-14,17-19H,15-16H2.
What are the key properties of 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one?
2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one has a molecular weight of 729.41 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6-[2-[2-(2-chlorophenyl)-4-oxoquinazolin-3-yl]ethyl]-3-(2,6-dichloro-4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 71597854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).