3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H21BrIN3O3 — CID 126410985

IUPAC3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H21BrIN3O3/c1-36-26-16-20(15-24(31)27(26)37-18-19-11-13-22(30)14-12-19)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3
InChIKeyXSPZMQPEQUYJNH-UHFFFAOYSA-N
MW666.31 g/mol
LogP6.90
Rot. Bonds7

About 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410985) has the molecular formula C29H21BrIN3O3 and a molecular weight of 666.31 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410985
Molecular FormulaC29H21BrIN3O3
Molecular Weight666.31 g/mol
Exact Mass664.98
IUPAC Name3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H21BrIN3O3/c1-36-26-16-20(15-24(31)27(26)37-18-19-11-13-22(30)14-12-19)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3
InChIKeyXSPZMQPEQUYJNH-UHFFFAOYSA-N
XLogP6.90
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 56.90
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

3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298895
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306718
4-[[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126411375
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408857
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126311330

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410985) is 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is XSPZMQPEQUYJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrIN3O3/c1-36-26-16-20(15-24(31)27(26)37-18-19-11-13-22(30)14-12-19)17-32-34-28(21-7-3-2-4-8-21)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3.
What are the key properties of 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 666.31 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).