2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C30H28BrClN4O3 — CID 126289813

IUPAC2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C30H28BrClN4O3/c1-19-11-13-22(14-12-19)34-27(37)18-39-28-24(31)15-20(16-25(28)32)17-33-36-29(21-7-3-2-4-8-21)35-26-10-6-5-9-23(26)30(36)38/h5-6,9-17,21H,2-4,7-8,18H2,1H3,(H,34,37)
InChIKeySDWZSNZTHWMZBB-UHFFFAOYSA-N
MW607.94 g/mol
LogP7.07
Rot. Bonds7

About 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126289813) has the molecular formula C30H28BrClN4O3 and a molecular weight of 607.94 g/mol. Its IUPAC name is 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126289813
Molecular FormulaC30H28BrClN4O3
Molecular Weight607.94 g/mol
Exact Mass606.10
IUPAC Name2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2Br)cc1
InChIInChI=1S/C30H28BrClN4O3/c1-19-11-13-22(14-12-19)34-27(37)18-39-28-24(31)15-20(16-25(28)32)17-33-36-29(21-7-3-2-4-8-21)35-26-10-6-5-9-23(26)30(36)38/h5-6,9-17,21H,2-4,7-8,18H2,1H3,(H,34,37)
InChIKeySDWZSNZTHWMZBB-UHFFFAOYSA-N
XLogP7.07
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126288789
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126320406
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287285
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126309151
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126299251
2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126291843
2-[3-bromo-2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126285445
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126316661
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126315001

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126289813) is 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cc2Br)cc1.
What is the InChIKey of 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is SDWZSNZTHWMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O3/c1-19-11-13-22(14-12-19)34-27(37)18-39-28-24(31)15-20(16-25(28)32)17-33-36-29(21-7-3-2-4-8-21)35-26-10-6-5-9-23(26)30(36)38/h5-6,9-17,21H,2-4,7-8,18H2,1H3,(H,34,37).
What are the key properties of 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 607.94 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126289813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).