3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one

C25H19BrIN3O4 — CID 126292470

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1
InChIInChI=1S/C25H19BrIN3O4/c1-2-24-29-20-6-5-17(26)11-18(20)25(31)30(24)28-12-15-3-7-21(19(27)9-15)32-13-16-4-8-22-23(10-16)34-14-33-22/h3-12H,2,13-14H2,1H3
InChIKeyYINNLNDVRFYMKB-UHFFFAOYSA-N
MW632.25 g/mol
LogP5.52
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one (PubChem CID 126292470) has the molecular formula C25H19BrIN3O4 and a molecular weight of 632.25 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
PubChem CID126292470
Molecular FormulaC25H19BrIN3O4
Molecular Weight632.25 g/mol
Exact Mass630.96
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1
InChIInChI=1S/C25H19BrIN3O4/c1-2-24-29-20-6-5-17(26)11-18(20)25(31)30(24)28-12-15-3-7-21(19(27)9-15)32-13-16-4-8-22-23(10-16)34-14-33-22/h3-12H,2,13-14H2,1H3
InChIKeyYINNLNDVRFYMKB-UHFFFAOYSA-N
XLogP5.52
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.25
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126310060
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126289030
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126304301
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126315481
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330265
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one (CID 126292470) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one?
The InChIKey is YINNLNDVRFYMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrIN3O4/c1-2-24-29-20-6-5-17(26)11-18(20)25(31)30(24)28-12-15-3-7-21(19(27)9-15)32-13-16-4-8-22-23(10-16)34-14-33-22/h3-12H,2,13-14H2,1H3.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one has a molecular weight of 632.25 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one is sourced from PubChem (CID 126292470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).