3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C27H26IN3O4 — CID 137068183

IUPAC3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(O)c(OC)c2)cc1C(C)C
InChIInChI=1S/C27H26IN3O4/c1-15(2)19-13-20(16(3)10-23(19)34-4)26-30-22-9-7-6-8-18(22)27(33)31(26)29-14-17-11-21(28)25(32)24(12-17)35-5/h6-15,32H,1-5H3
InChIKeySUBAOUNCWABFEO-UHFFFAOYSA-N
MW583.43 g/mol
LogP5.70
Rot. Bonds6

About 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 137068183) has the molecular formula C27H26IN3O4 and a molecular weight of 583.43 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID137068183
Molecular FormulaC27H26IN3O4
Molecular Weight583.43 g/mol
Exact Mass583.10
IUPAC Name3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(O)c(OC)c2)cc1C(C)C
InChIInChI=1S/C27H26IN3O4/c1-15(2)19-13-20(16(3)10-23(19)34-4)26-30-22-9-7-6-8-18(22)27(33)31(26)29-14-17-11-21(28)25(32)24(12-17)35-5/h6-15,32H,1-5H3
InChIKeySUBAOUNCWABFEO-UHFFFAOYSA-N
XLogP5.70
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126296619
2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
CID 126280140
ethyl 2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126292021
methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126297147
3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126301484
(2R)-2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126314467
methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126303580
3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126307629
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
methyl (2R)-2-[2,6-dimethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126295036
3-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126297513
3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125787

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 137068183) is 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(O)c(OC)c2)cc1C(C)C.
What is the InChIKey of 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is SUBAOUNCWABFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26IN3O4/c1-15(2)19-13-20(16(3)10-23(19)34-4)26-30-22-9-7-6-8-18(22)27(33)31(26)29-14-17-11-21(28)25(32)24(12-17)35-5/h6-15,32H,1-5H3.
What are the key properties of 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 583.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 137068183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).