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

C28H28ClN3O3 — CID 126304589

IUPAC3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCCOc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C28H28ClN3O3/c1-6-35-25-12-11-20(29)14-19(25)16-30-32-27(31-24-10-8-7-9-21(24)28(32)33)23-15-22(17(2)3)26(34-5)13-18(23)4/h7-17H,6H2,1-5H3
InChIKeyWVDLHYDRNZQUDQ-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.44
Rot. Bonds7

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

3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126304589) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
PubChem CID126304589
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC Name3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
SMILESCCOc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
InChIInChI=1S/C28H28ClN3O3/c1-6-35-25-12-11-20(29)14-19(25)16-30-32-27(31-24-10-8-7-9-21(24)28(32)33)23-15-22(17(2)3)26(34-5)13-18(23)4/h7-17H,6H2,1-5H3
InChIKeyWVDLHYDRNZQUDQ-UHFFFAOYSA-N
XLogP6.44
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288092
methyl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126290109
ethyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290113
ethyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290110
2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126312517
propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126314424
3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126282122
methyl (2R)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126288049
2-[[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126288511
2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126295479
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126304589) is 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1ccc(Cl)cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
The InChIKey is WVDLHYDRNZQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-6-35-25-12-11-20(29)14-19(25)16-30-32-27(31-24-10-8-7-9-21(24)28(32)33)23-15-22(17(2)3)26(34-5)13-18(23)4/h7-17H,6H2,1-5H3.
What are the key properties of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?
3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 490.00 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126304589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).