3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C24H20IN3O3 — CID 126408624

IUPAC3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H20IN3O3/c1-3-31-22-19(25)13-16(14-21(22)30-2)15-26-28-23(17-9-5-4-6-10-17)27-20-12-8-7-11-18(20)24(28)29/h4-15H,3H2,1-2H3
InChIKeyOIEIVJSDSOLIMB-UHFFFAOYSA-N
MW525.35 g/mol
LogP4.96
Rot. Bonds6

About 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408624) has the molecular formula C24H20IN3O3 and a molecular weight of 525.35 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126408624
Molecular FormulaC24H20IN3O3
Molecular Weight525.35 g/mol
Exact Mass525.05
IUPAC Name3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H20IN3O3/c1-3-31-22-19(25)13-16(14-21(22)30-2)15-26-28-23(17-9-5-4-6-10-17)27-20-12-8-7-11-18(20)24(28)29/h4-15H,3H2,1-2H3
InChIKeyOIEIVJSDSOLIMB-UHFFFAOYSA-N
XLogP4.96
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
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

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126409476
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126408624) is 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is CCOc1c(I)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is OIEIVJSDSOLIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O3/c1-3-31-22-19(25)13-16(14-21(22)30-2)15-26-28-23(17-9-5-4-6-10-17)27-20-12-8-7-11-18(20)24(28)29/h4-15H,3H2,1-2H3.
What are the key properties of 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 525.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).