methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate

C25H26IN3O4 — CID 126285593

IUPACmethyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C25H26IN3O4/c1-16(25(31)32-2)33-22-13-12-17(14-20(22)26)15-27-29-23(18-8-4-3-5-9-18)28-21-11-7-6-10-19(21)24(29)30/h6-7,10-16,18H,3-5,8-9H2,1-2H3/t16-/m0/s1
InChIKeyHNLDYSDBCFGLCR-INIZCTEOSA-N
MW559.40 g/mol
LogP4.87
Rot. Bonds6

About methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate

methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (PubChem CID 126285593) has the molecular formula C25H26IN3O4 and a molecular weight of 559.40 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
PubChem CID126285593
Molecular FormulaC25H26IN3O4
Molecular Weight559.40 g/mol
Exact Mass559.10
IUPAC Namemethyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C25H26IN3O4/c1-16(25(31)32-2)33-22-13-12-17(14-20(22)26)15-27-29-23(18-8-4-3-5-9-18)28-21-11-7-6-10-19(21)24(29)30/h6-7,10-16,18H,3-5,8-9H2,1-2H3/t16-/m0/s1
InChIKeyHNLDYSDBCFGLCR-INIZCTEOSA-N
XLogP4.87
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.40
LogP ≤ 54.87
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 methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate with MolForge

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Related Compounds

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081
methyl (2S)-2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126303224
2-cyclohexyl-3-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126314048
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126308660
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878
ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate (CID 126285593) is methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
The InChIKey is HNLDYSDBCFGLCR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26IN3O4/c1-16(25(31)32-2)33-22-13-12-17(14-20(22)26)15-27-29-23(18-8-4-3-5-9-18)28-21-11-7-6-10-19(21)24(29)30/h6-7,10-16,18H,3-5,8-9H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate?
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate has a molecular weight of 559.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate is sourced from PubChem (CID 126285593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).