3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

C27H22BrN3O4 — CID 71833854

IUPAC3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESC#CCOc1cc(Br)c(C=Nn2c(COc3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C27H22BrN3O4/c1-3-14-34-25-16-22(28)19(15-24(25)33-4-2)17-29-31-26(18-35-20-10-6-5-7-11-20)30-23-13-9-8-12-21(23)27(31)32/h1,5-13,15-17H,4,14,18H2,2H3
InChIKeyTVMJEYJYBHEOKC-UHFFFAOYSA-N
MW532.39 g/mol
LogP5.03
Rot. Bonds9

About 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one

3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (PubChem CID 71833854) has the molecular formula C27H22BrN3O4 and a molecular weight of 532.39 g/mol. Its IUPAC name is 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
PubChem CID71833854
Molecular FormulaC27H22BrN3O4
Molecular Weight532.39 g/mol
Exact Mass531.08
IUPAC Name3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
SMILESC#CCOc1cc(Br)c(C=Nn2c(COc3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C27H22BrN3O4/c1-3-14-34-25-16-22(28)19(15-24(25)33-4-2)17-29-31-26(18-35-20-10-6-5-7-11-20)30-23-13-9-8-12-21(23)27(31)32/h1,5-13,15-17H,4,14,18H2,2H3
InChIKeyTVMJEYJYBHEOKC-UHFFFAOYSA-N
XLogP5.03
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-2-yl)-3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289584
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
3-[(2-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306998
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
ethyl (2S)-2-[5-bromo-2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126406758
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283271
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126283742
3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126307780
methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126286820
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one (CID 71833854) is 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is C#CCOc1cc(Br)c(C=Nn2c(COc3ccccc3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
The InChIKey is TVMJEYJYBHEOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O4/c1-3-14-34-25-16-22(28)19(15-24(25)33-4-2)17-29-31-26(18-35-20-10-6-5-7-11-20)30-23-13-9-8-12-21(23)27(31)32/h1,5-13,15-17H,4,14,18H2,2H3.
What are the key properties of 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one?
3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one has a molecular weight of 532.39 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one is sourced from PubChem (CID 71833854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).