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

C31H31BrN4O5 — CID 126312056

IUPAC6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H31BrN4O5/c1-6-9-22-14-21(16-27(40-7-2)28(22)41-19-20-10-8-11-24(15-20)36(38)39)18-33-35-29(37)25-17-23(32)12-13-26(25)34-30(35)31(3,4)5/h6,8,10-18H,1,7,9,19H2,2-5H3
InChIKeyOKEMLMBRMINUNO-UHFFFAOYSA-N
MW619.52 g/mol
LogP6.95
Rot. Bonds10

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

6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126312056) has the molecular formula C31H31BrN4O5 and a molecular weight of 619.52 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
PubChem CID126312056
Molecular FormulaC31H31BrN4O5
Molecular Weight619.52 g/mol
Exact Mass618.15
IUPAC Name6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H31BrN4O5/c1-6-9-22-14-21(16-27(40-7-2)28(22)41-19-20-10-8-11-24(15-20)36(38)39)18-33-35-29(37)25-17-23(32)12-13-26(25)34-30(35)31(3,4)5/h6,8,10-18H,1,7,9,19H2,2-5H3
InChIKeyOKEMLMBRMINUNO-UHFFFAOYSA-N
XLogP6.95
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126299211
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308073
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-[(2S)-butan-2-yl]-3-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126339598
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-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284899
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342140
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126325767
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126312056) is 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is OKEMLMBRMINUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O5/c1-6-9-22-14-21(16-27(40-7-2)28(22)41-19-20-10-8-11-24(15-20)36(38)39)18-33-35-29(37)25-17-23(32)12-13-26(25)34-30(35)31(3,4)5/h6,8,10-18H,1,7,9,19H2,2-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 619.52 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126312056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).