2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid

C23H21I2N3O4 — CID 126288723

IUPAC2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
SMILESO=C(O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C23H21I2N3O4/c24-17-10-14(11-18(25)21(17)32-13-20(29)30)12-26-28-22(15-6-2-1-3-7-15)27-19-9-5-4-8-16(19)23(28)31/h4-5,8-12,15H,1-3,6-7,13H2,(H,29,30)
InChIKeyHISCAJFSCGQAGU-UHFFFAOYSA-N
MW657.25 g/mol
LogP5.00
Rot. Bonds6

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

2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 126288723) has the molecular formula C23H21I2N3O4 and a molecular weight of 657.25 g/mol. Its IUPAC name is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
PubChem CID126288723
Molecular FormulaC23H21I2N3O4
Molecular Weight657.25 g/mol
Exact Mass656.96
IUPAC Name2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
SMILESO=C(O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C23H21I2N3O4/c24-17-10-14(11-18(25)21(17)32-13-20(29)30)12-26-28-22(15-6-2-1-3-7-15)27-19-9-5-4-8-16(19)23(28)31/h4-5,8-12,15H,1-3,6-7,13H2,(H,29,30)
InChIKeyHISCAJFSCGQAGU-UHFFFAOYSA-N
XLogP5.00
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
propan-2-yl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126305846
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081
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-iodophenoxy]propanoic acid
CID 126285694
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid (CID 126288723) is 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid?
The InChIKey is HISCAJFSCGQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21I2N3O4/c24-17-10-14(11-18(25)21(17)32-13-20(29)30)12-26-28-22(15-6-2-1-3-7-15)27-19-9-5-4-8-16(19)23(28)31/h4-5,8-12,15H,1-3,6-7,13H2,(H,29,30).
What are the key properties of 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid?
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 657.25 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 126288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).