2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

C25H19IN4O3 — CID 126409476

IUPAC2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N
InChIInChI=1S/C25H19IN4O3/c1-2-32-22-15-17(14-20(26)23(22)33-13-12-27)16-28-30-24(18-8-4-3-5-9-18)29-21-11-7-6-10-19(21)25(30)31/h3-11,14-16H,2,13H2,1H3
InChIKeySHXTZVHACUNBBI-UHFFFAOYSA-N
MW550.36 g/mol
LogP4.85
Rot. Bonds7

About 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126409476) has the molecular formula C25H19IN4O3 and a molecular weight of 550.36 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126409476
Molecular FormulaC25H19IN4O3
Molecular Weight550.36 g/mol
Exact Mass550.05
IUPAC Name2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N
InChIInChI=1S/C25H19IN4O3/c1-2-32-22-15-17(14-20(26)23(22)33-13-12-27)16-28-30-24(18-8-4-3-5-9-18)29-21-11-7-6-10-19(21)25(30)31/h3-11,14-16H,2,13H2,1H3
InChIKeySHXTZVHACUNBBI-UHFFFAOYSA-N
XLogP4.85
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 54.85
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'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408259
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126409476) is 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC#N.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is SHXTZVHACUNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN4O3/c1-2-32-22-15-17(14-20(26)23(22)33-13-12-27)16-28-30-24(18-8-4-3-5-9-18)29-21-11-7-6-10-19(21)25(30)31/h3-11,14-16H,2,13H2,1H3.
What are the key properties of 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 550.36 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126409476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).