[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate

C30H30BrN3O5 — CID 126310980

IUPAC[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
SMILESCCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OC(C)=O)cc1C(C)C
InChIInChI=1S/C30H30BrN3O5/c1-7-38-26-12-18(4)24(15-23(26)17(2)3)29-33-25-11-9-8-10-22(25)30(36)34(29)32-16-20-13-21(31)14-27(37-6)28(20)39-19(5)35/h8-17H,7H2,1-6H3
InChIKeyLDIMZSKPQORQLV-UHFFFAOYSA-N
MW592.49 g/mol
LogP6.47
Rot. Bonds8

About [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate

[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (PubChem CID 126310980) has the molecular formula C30H30BrN3O5 and a molecular weight of 592.49 g/mol. Its IUPAC name is [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
PubChem CID126310980
Molecular FormulaC30H30BrN3O5
Molecular Weight592.49 g/mol
Exact Mass591.14
IUPAC Name[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
SMILESCCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OC(C)=O)cc1C(C)C
InChIInChI=1S/C30H30BrN3O5/c1-7-38-26-12-18(4)24(15-23(26)17(2)3)29-33-25-11-9-8-10-22(25)30(36)34(29)32-16-20-13-21(31)14-27(37-6)28(20)39-19(5)35/h8-17H,7H2,1-6H3
InChIKeyLDIMZSKPQORQLV-UHFFFAOYSA-N
XLogP6.47
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
CID 126301045
methyl (2R)-2-[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoate
CID 126282733
3-[[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126304454
3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126313766
3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126303572
[4-bromo-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126305467
(2S)-2-[2,3-dibromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126294840
3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137125787
3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126314992
3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126287471
3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126280846
[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenyl] acetate
CID 126292959

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The IUPAC name of [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (CID 126310980) is [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OC(C)=O)cc1C(C)C.
What is the InChIKey of [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The InChIKey is LDIMZSKPQORQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O5/c1-7-38-26-12-18(4)24(15-23(26)17(2)3)29-33-25-11-9-8-10-22(25)30(36)34(29)32-16-20-13-21(31)14-27(37-6)28(20)39-19(5)35/h8-17H,7H2,1-6H3.
What are the key properties of [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
[4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate has a molecular weight of 592.49 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126310980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).