propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate

C27H30BrN3O5 — CID 126297754

IUPACpropan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C27H30BrN3O5/c1-17(2)36-25(32)16-35-24-14-21(28)19(13-23(24)34-3)15-29-31-26(18-9-5-4-6-10-18)30-22-12-8-7-11-20(22)27(31)33/h7-8,11-15,17-18H,4-6,9-10,16H2,1-3H3
InChIKeyDFIOBDONEYONGN-UHFFFAOYSA-N
MW556.46 g/mol
LogP5.43
Rot. Bonds8

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

propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate (PubChem CID 126297754) has the molecular formula C27H30BrN3O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
PubChem CID126297754
Molecular FormulaC27H30BrN3O5
Molecular Weight556.46 g/mol
Exact Mass555.14
IUPAC Namepropan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C27H30BrN3O5/c1-17(2)36-25(32)16-35-24-14-21(28)19(13-23(24)34-3)15-29-31-26(18-9-5-4-6-10-18)30-22-12-8-7-11-20(22)27(31)33/h7-8,11-15,17-18H,4-6,9-10,16H2,1-3H3
InChIKeyDFIOBDONEYONGN-UHFFFAOYSA-N
XLogP5.43
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126297153
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126292543
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302253
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126312277
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126299472
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
3-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137090029
6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310300
propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126286169
propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126325646

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate (CID 126297754) is propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
The InChIKey is DFIOBDONEYONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5/c1-17(2)36-25(32)16-35-24-14-21(28)19(13-23(24)34-3)15-29-31-26(18-9-5-4-6-10-18)30-22-12-8-7-11-20(22)27(31)33/h7-8,11-15,17-18H,4-6,9-10,16H2,1-3H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate?
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate has a molecular weight of 556.46 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126297754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).