6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one

C31H32BrN3O3 — CID 126299211

IUPAC6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C31H32BrN3O3/c1-6-11-23-16-22(17-27(37-7-2)28(23)38-20-21-12-9-8-10-13-21)19-33-35-29(36)25-18-24(32)14-15-26(25)34-30(35)31(3,4)5/h6,8-10,12-19H,1,7,11,20H2,2-5H3
InChIKeyGXABORLNWXVHDH-UHFFFAOYSA-N
MW574.52 g/mol
LogP7.04
Rot. Bonds9

About 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126299211) has the molecular formula C31H32BrN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126299211
Molecular FormulaC31H32BrN3O3
Molecular Weight574.52 g/mol
Exact Mass573.16
IUPAC Name6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C31H32BrN3O3/c1-6-11-23-16-22(17-27(37-7-2)28(23)38-20-21-12-9-8-10-13-21)19-33-35-29(36)25-18-24(32)14-15-26(25)34-30(35)31(3,4)5/h6,8-10,12-19H,1,7,11,20H2,2-5H3
InChIKeyGXABORLNWXVHDH-UHFFFAOYSA-N
XLogP7.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126312056
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126305487
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126307484
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126288561
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126298794
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126325767

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one (CID 126299211) is 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccccc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is GXABORLNWXVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O3/c1-6-11-23-16-22(17-27(37-7-2)28(23)38-20-21-12-9-8-10-13-21)19-33-35-29(36)25-18-24(32)14-15-26(25)34-30(35)31(3,4)5/h6,8-10,12-19H,1,7,11,20H2,2-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 574.52 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).