6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

C26H22Br2N4O5 — CID 126283742

IUPAC6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22Br2N4O5/c1-3-25-30-22-10-7-18(27)12-20(22)26(33)31(25)29-14-17-11-23(36-4-2)24(13-21(17)28)37-15-16-5-8-19(9-6-16)32(34)35/h5-14H,3-4,15H2,1-2H3
InChIKeyBGTTUFYDTJQPDU-UHFFFAOYSA-N
MW630.29 g/mol
LogP6.25
Rot. Bonds9

About 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126283742) has the molecular formula C26H22Br2N4O5 and a molecular weight of 630.29 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126283742
Molecular FormulaC26H22Br2N4O5
Molecular Weight630.29 g/mol
Exact Mass628.00
IUPAC Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H22Br2N4O5/c1-3-25-30-22-10-7-18(27)12-20(22)26(33)31(25)29-14-17-11-23(36-4-2)24(13-21(17)28)37-15-16-5-8-19(9-6-16)32(34)35/h5-14H,3-4,15H2,1-2H3
InChIKeyBGTTUFYDTJQPDU-UHFFFAOYSA-N
XLogP6.25
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.29
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126326362
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385
6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287761
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126304833
methyl 2-[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126286820
6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126315744
6-bromo-2-butyl-3-[[2,3-dibromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330561
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126284385
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126311391
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126283742) is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is BGTTUFYDTJQPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N4O5/c1-3-25-30-22-10-7-18(27)12-20(22)26(33)31(25)29-14-17-11-23(36-4-2)24(13-21(17)28)37-15-16-5-8-19(9-6-16)32(34)35/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 630.29 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126283742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).