2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile

C30H27BrN4O3 — CID 126299472

IUPAC2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C30H27BrN4O3/c1-37-27-15-23(25(31)16-28(27)38-19-22-12-6-5-11-21(22)17-32)18-33-35-29(20-9-3-2-4-10-20)34-26-14-8-7-13-24(26)30(35)36/h5-8,11-16,18,20H,2-4,9-10,19H2,1H3
InChIKeyKBTXAXCPXKEYBI-UHFFFAOYSA-N
MW571.48 g/mol
LogP6.55
Rot. Bonds7

About 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126299472) has the molecular formula C30H27BrN4O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID126299472
Molecular FormulaC30H27BrN4O3
Molecular Weight571.48 g/mol
Exact Mass570.13
IUPAC Name2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C30H27BrN4O3/c1-37-27-15-23(25(31)16-28(27)38-19-22-12-6-5-11-21(22)17-32)18-33-35-29(20-9-3-2-4-10-20)34-26-14-8-7-13-24(26)30(35)36/h5-8,11-16,18,20H,2-4,9-10,19H2,1H3
InChIKeyKBTXAXCPXKEYBI-UHFFFAOYSA-N
XLogP6.55
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
2-[[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126291166
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
CID 126311006
2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126313854
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 126299472) is 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is KBTXAXCPXKEYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O3/c1-37-27-15-23(25(31)16-28(27)38-19-22-12-6-5-11-21(22)17-32)18-33-35-29(20-9-3-2-4-10-20)34-26-14-8-7-13-24(26)30(35)36/h5-8,11-16,18,20H,2-4,9-10,19H2,1H3.
What are the key properties of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 571.48 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126299472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).