6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C27H25BrIN3O3 — CID 126320223

IUPAC6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C27H25BrIN3O3/c1-3-8-25-31-23-12-11-20(28)15-21(23)27(33)32(25)30-16-19-13-22(29)26(24(14-19)34-4-2)35-17-18-9-6-5-7-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyFAKFHZPVGHIEGE-UHFFFAOYSA-N
MW646.32 g/mol
LogP6.58
Rot. Bonds9

About 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126320223) has the molecular formula C27H25BrIN3O3 and a molecular weight of 646.32 g/mol. Its IUPAC name is 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126320223
Molecular FormulaC27H25BrIN3O3
Molecular Weight646.32 g/mol
Exact Mass645.01
IUPAC Name6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C27H25BrIN3O3/c1-3-8-25-31-23-12-11-20(28)15-21(23)27(33)32(25)30-16-19-13-22(29)26(24(14-19)34-4-2)35-17-18-9-6-5-7-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyFAKFHZPVGHIEGE-UHFFFAOYSA-N
XLogP6.58
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.32
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126337272
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302776
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330232
6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311218
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
6-bromo-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126320223) is 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is FAKFHZPVGHIEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrIN3O3/c1-3-8-25-31-23-12-11-20(28)15-21(23)27(33)32(25)30-16-19-13-22(29)26(24(14-19)34-4-2)35-17-18-9-6-5-7-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3.
What are the key properties of 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 646.32 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126320223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).