3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H21Br2N3O3 — CID 126407145

IUPAC3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(Br)cc1Br
InChIInChI=1S/C29H21Br2N3O3/c1-36-27-15-19(11-14-26(27)37-18-21-12-13-22(30)16-24(21)31)17-32-34-28(20-7-3-2-4-8-20)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3
InChIKeyIPKCHWHKFNSYLO-UHFFFAOYSA-N
MW619.31 g/mol
LogP7.06
Rot. Bonds7

About 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407145) has the molecular formula C29H21Br2N3O3 and a molecular weight of 619.31 g/mol. Its IUPAC name is 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407145
Molecular FormulaC29H21Br2N3O3
Molecular Weight619.31 g/mol
Exact Mass616.99
IUPAC Name3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(Br)cc1Br
InChIInChI=1S/C29H21Br2N3O3/c1-36-27-15-19(11-14-26(27)37-18-21-12-13-22(30)16-24(21)31)17-32-34-28(20-7-3-2-4-8-20)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3
InChIKeyIPKCHWHKFNSYLO-UHFFFAOYSA-N
XLogP7.06
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.31
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406598
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409506
3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126285689
3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126312270
2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299480
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665
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
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407145) is 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCc1ccc(Br)cc1Br.
What is the InChIKey of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is IPKCHWHKFNSYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2N3O3/c1-36-27-15-19(11-14-26(27)37-18-21-12-13-22(30)16-24(21)31)17-32-34-28(20-7-3-2-4-8-20)33-25-10-6-5-9-23(25)29(34)35/h2-17H,18H2,1H3.
What are the key properties of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 619.31 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).