2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

C31H20F3IN4O3 — CID 126303280

IUPAC2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C31H20F3IN4O3/c1-41-27-14-19(13-25(35)28(27)42-18-22-8-3-2-7-21(22)16-36)17-37-39-29(20-9-6-10-23(15-20)31(32,33)34)38-26-12-5-4-11-24(26)30(39)40/h2-15,17H,18H2,1H3
InChIKeyKASMPCPRRCJCJK-UHFFFAOYSA-N
MW680.42 g/mol
LogP7.03
Rot. Bonds7

About 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126303280) has the molecular formula C31H20F3IN4O3 and a molecular weight of 680.42 g/mol. Its IUPAC name is 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
PubChem CID126303280
Molecular FormulaC31H20F3IN4O3
Molecular Weight680.42 g/mol
Exact Mass680.05
IUPAC Name2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C31H20F3IN4O3/c1-41-27-14-19(13-25(35)28(27)42-18-22-8-3-2-7-21(22)16-36)17-37-39-29(20-9-6-10-23(15-20)31(32,33)34)38-26-12-5-4-11-24(26)30(39)40/h2-15,17H,18H2,1H3
InChIKeyKASMPCPRRCJCJK-UHFFFAOYSA-N
XLogP7.03
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.42
LogP ≤ 57.03
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

3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126304300
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287722
2-[[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126296570
3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311244
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126306463
4-[[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126284764
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126281690

Frequently Asked Questions

What is the IUPAC name of 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (CID 126303280) is 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?
The InChIKey is KASMPCPRRCJCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3IN4O3/c1-41-27-14-19(13-25(35)28(27)42-18-22-8-3-2-7-21(22)16-36)17-37-39-29(20-9-6-10-23(15-20)31(32,33)34)38-26-12-5-4-11-24(26)30(39)40/h2-15,17H,18H2,1H3.
What are the key properties of 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?
2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 680.42 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126303280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).