6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one

C27H23Br2N3O3 — CID 126303491

IUPAC6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H23Br2N3O3/c1-4-5-20-12-19(13-25(34-3)26(20)35-16-18-6-8-21(28)9-7-18)15-30-32-17(2)31-24-11-10-22(29)14-23(24)27(32)33/h4,6-15H,1,5,16H2,2-3H3
InChIKeyKGOCXFDFHKGQKS-UHFFFAOYSA-N
MW597.31 g/mol
LogP6.43
Rot. Bonds8

About 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126303491) has the molecular formula C27H23Br2N3O3 and a molecular weight of 597.31 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126303491
Molecular FormulaC27H23Br2N3O3
Molecular Weight597.31 g/mol
Exact Mass595.01
IUPAC Name6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H23Br2N3O3/c1-4-5-20-12-19(13-25(34-3)26(20)35-16-18-6-8-21(28)9-7-18)15-30-32-17(2)31-24-11-10-22(29)14-23(24)27(32)33/h4,6-15H,1,5,16H2,2-3H3
InChIKeyKGOCXFDFHKGQKS-UHFFFAOYSA-N
XLogP6.43
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.31
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288279
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126311347
6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126283774
6-bromo-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126299834
6-bromo-3-[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285743
6-bromo-2-ethyl-3-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126306626
6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126313237
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306718
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126308323
6-bromo-3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282870
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126307484
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126303491) is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is KGOCXFDFHKGQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2N3O3/c1-4-5-20-12-19(13-25(34-3)26(20)35-16-18-6-8-21(28)9-7-18)15-30-32-17(2)31-24-11-10-22(29)14-23(24)27(32)33/h4,6-15H,1,5,16H2,2-3H3.
What are the key properties of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 597.31 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126303491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).