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

C28H29N3O3 — CID 126288152

IUPAC3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-6-34-21-13-11-20(12-14-21)17-29-31-27(30-25-10-8-7-9-22(25)28(31)32)24-16-23(18(2)3)26(33-5)15-19(24)4/h7-18H,6H2,1-5H3
InChIKeyNSYVCHHQKWKXTN-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.78
Rot. Bonds7

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

3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288152) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID126288152
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H29N3O3/c1-6-34-21-13-11-20(12-14-21)17-29-31-27(30-25-10-8-7-9-22(25)28(31)32)24-16-23(18(2)3)26(33-5)15-19(24)4/h7-18H,6H2,1-5H3
InChIKeyNSYVCHHQKWKXTN-UHFFFAOYSA-N
XLogP5.78
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126301484
3-[(4-methoxy-3-methylphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287933
3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126308798
3-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126284871
2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[(2-methoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126287182
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126304589
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126286202
3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126295604
3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126304047
3-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126293624
(2R)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312891
3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287242

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288152) is 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is NSYVCHHQKWKXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-6-34-21-13-11-20(12-14-21)17-29-31-27(30-25-10-8-7-9-22(25)28(31)32)24-16-23(18(2)3)26(33-5)15-19(24)4/h7-18H,6H2,1-5H3.
What are the key properties of 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 455.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).