N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide

C42H40Cl2I2N6O4 — CID 162011314

IUPACN-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide
SMILESC=CCCN(C(C)=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I.CC(=O)Nc1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I
InChIInChI=1S/C23H23ClIN3O2.C19H17ClIN3O2/c1-5-6-13-27(15(4)29)19-12-11-18-21(20(19)25)26-22(14(2)3)28(23(18)30)17-9-7-16(24)8-10-17;1-10(2)18-23-17-14(8-9-15(16(17)21)22-11(3)25)19(26)24(18)13-6-4-12(20)5-7-13/h5,7-12,14H,1,6,13H2,2-4H3;4-10H,1-3H3,(H,22,25)
InChIKeyYTMZYQUSMMKOQQ-UHFFFAOYSA-N
MW1017.53 g/mol
LogP10.42
Rot. Bonds9

About N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide

N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide (PubChem CID 162011314) has the molecular formula C42H40Cl2I2N6O4 and a molecular weight of 1017.53 g/mol. Its IUPAC name is N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide.

Molecular Properties

Compound NameN-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide
PubChem CID162011314
Molecular FormulaC42H40Cl2I2N6O4
Molecular Weight1017.53 g/mol
Exact Mass1016.06
IUPAC NameN-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide
SMILESC=CCCN(C(C)=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I.CC(=O)Nc1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I
InChIInChI=1S/C23H23ClIN3O2.C19H17ClIN3O2/c1-5-6-13-27(15(4)29)19-12-11-18-21(20(19)25)26-22(14(2)3)28(23(18)30)17-9-7-16(24)8-10-17;1-10(2)18-23-17-14(8-9-15(16(17)21)22-11(3)25)19(26)24(18)13-6-4-12(20)5-7-13/h5,7-12,14H,1,6,13H2,2-4H3;4-10H,1-3H3,(H,22,25)
InChIKeyYTMZYQUSMMKOQQ-UHFFFAOYSA-N
XLogP10.42
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.53
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one
CID 163930616
3-(4-chlorophenyl)-8-(cyclopropylmethoxy)-7-hydroxy-2-propan-2-ylquinazolin-4-one
CID 45118223
7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
CID 59868231
3-(4-chlorophenyl)-9-methyl-2-propan-2-yl-7H-pyrrolo[2,3-h]quinazolin-4-one
CID 59868246
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
N-(2-bromophenyl)-N-but-3-enylacetamide
CID 15062818
4-(7-hydroxy-8-methyl-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777571
1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 3416356
1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dimethoxyphenyl)-1-propylurea
CID 42717926
2-chloro-N-[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylacetamide
CID 1060367
1-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 3536960
4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777567

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide?
The IUPAC name of N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide (CID 162011314) is N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide.
What is the SMILES notation for N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide?
The canonical SMILES for N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide is C=CCCN(C(C)=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I.CC(=O)Nc1ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc2c1I.
What is the InChIKey of N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide?
The InChIKey is YTMZYQUSMMKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClIN3O2.C19H17ClIN3O2/c1-5-6-13-27(15(4)29)19-12-11-18-21(20(19)25)26-22(14(2)3)28(23(18)30)17-9-7-16(24)8-10-17;1-10(2)18-23-17-14(8-9-15(16(17)21)22-11(3)25)19(26)24(18)13-6-4-12(20)5-7-13/h5,7-12,14H,1,6,13H2,2-4H3;4-10H,1-3H3,(H,22,25).
What are the key properties of N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide?
N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide has a molecular weight of 1017.53 g/mol, XLogP of 10.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide is sourced from PubChem (CID 162011314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).