6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H24Br2FN3O3 — CID 126311520

IUPAC6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C27H24Br2FN3O3/c1-4-35-24-11-18(22(29)13-25(24)36-15-17-5-8-20(30)9-6-17)14-31-33-26(16(2)3)32-23-10-7-19(28)12-21(23)27(33)34/h5-14,16H,4,15H2,1-3H3
InChIKeyMSTKGYULAVISLC-UHFFFAOYSA-N
MW617.31 g/mol
LogP7.04
Rot. Bonds8

About 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126311520) has the molecular formula C27H24Br2FN3O3 and a molecular weight of 617.31 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126311520
Molecular FormulaC27H24Br2FN3O3
Molecular Weight617.31 g/mol
Exact Mass615.02
IUPAC Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C27H24Br2FN3O3/c1-4-35-24-11-18(22(29)13-25(24)36-15-17-5-8-20(30)9-6-17)14-31-33-26(16(2)3)32-23-10-7-19(28)12-21(23)27(33)34/h5-14,16H,4,15H2,1-3H3
InChIKeyMSTKGYULAVISLC-UHFFFAOYSA-N
XLogP7.04
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.31
LogP ≤ 57.04
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-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287761
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126302475
6-bromo-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126301634
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126317151
6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302710
6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126298385
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297307
4-[[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126295319
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325394
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126283742
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297585

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126311520) is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is MSTKGYULAVISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2FN3O3/c1-4-35-24-11-18(22(29)13-25(24)36-15-17-5-8-20(30)9-6-17)14-31-33-26(16(2)3)32-23-10-7-19(28)12-21(23)27(33)34/h5-14,16H,4,15H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 617.31 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126311520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).