6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C29H26Br3N3O3 — CID 126316226

IUPAC6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H26Br3N3O3/c1-37-26-14-19(13-24(32)27(26)38-17-18-7-9-21(30)10-8-18)16-33-35-28(20-5-3-2-4-6-20)34-25-12-11-22(31)15-23(25)29(35)36/h7-16,20H,2-6,17H2,1H3
InChIKeyPVELIFVTQUUNFO-UHFFFAOYSA-N
MW704.26 g/mol
LogP8.20
Rot. Bonds7

About 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126316226) has the molecular formula C29H26Br3N3O3 and a molecular weight of 704.26 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126316226
Molecular FormulaC29H26Br3N3O3
Molecular Weight704.26 g/mol
Exact Mass700.95
IUPAC Name6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H26Br3N3O3/c1-37-26-14-19(13-24(32)27(26)38-17-18-7-9-21(30)10-8-18)16-33-35-28(20-5-3-2-4-6-20)34-25-12-11-22(31)15-23(25)29(35)36/h7-16,20H,2-6,17H2,1H3
InChIKeyPVELIFVTQUUNFO-UHFFFAOYSA-N
XLogP8.20
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.26
LogP ≤ 58.20
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

6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
CID 126311006

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126316226) is 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is PVELIFVTQUUNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Br3N3O3/c1-37-26-14-19(13-24(32)27(26)38-17-18-7-9-21(30)10-8-18)16-33-35-28(20-5-3-2-4-6-20)34-25-12-11-22(31)15-23(25)29(35)36/h7-16,20H,2-6,17H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 704.26 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126316226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).