propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate

C26H27I2N3O4 — CID 126305846

IUPACpropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
SMILESCC(C)OC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C26H27I2N3O4/c1-16(2)35-23(32)15-34-24-20(27)12-17(13-21(24)28)14-29-31-25(18-8-4-3-5-9-18)30-22-11-7-6-10-19(22)26(31)33/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3
InChIKeyRPAUFPXPGVGMJU-UHFFFAOYSA-N
MW699.33 g/mol
LogP5.87
Rot. Bonds7

About propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate

propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (PubChem CID 126305846) has the molecular formula C26H27I2N3O4 and a molecular weight of 699.33 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
PubChem CID126305846
Molecular FormulaC26H27I2N3O4
Molecular Weight699.33 g/mol
Exact Mass699.01
IUPAC Namepropan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
SMILESCC(C)OC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C26H27I2N3O4/c1-16(2)35-23(32)15-34-24-20(27)12-17(13-21(24)28)14-29-31-25(18-8-4-3-5-9-18)30-22-11-7-6-10-19(22)26(31)33/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3
InChIKeyRPAUFPXPGVGMJU-UHFFFAOYSA-N
XLogP5.87
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126312277
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126314048
propan-2-yl 2-[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126297754
propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126286169
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate (CID 126305846) is propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is CC(C)OC(=O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
The InChIKey is RPAUFPXPGVGMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27I2N3O4/c1-16(2)35-23(32)15-34-24-20(27)12-17(13-21(24)28)14-29-31-25(18-8-4-3-5-9-18)30-22-11-7-6-10-19(22)26(31)33/h6-7,10-14,16,18H,3-5,8-9,15H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate?
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate has a molecular weight of 699.33 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate is sourced from PubChem (CID 126305846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).