6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C28H26Br2ClN3O3 — CID 126316418

IUPAC6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H26Br2ClN3O3/c1-4-17(3)27-33-24-11-10-21(30)14-22(24)28(35)34(27)32-15-19-12-23(31)26(25(13-19)36-5-2)37-16-18-6-8-20(29)9-7-18/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1
InChIKeySWSJJZWIKZQKFH-KRWDZBQOSA-N
MW647.80 g/mol
LogP7.95
Rot. Bonds9

About 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126316418) has the molecular formula C28H26Br2ClN3O3 and a molecular weight of 647.80 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126316418
Molecular FormulaC28H26Br2ClN3O3
Molecular Weight647.80 g/mol
Exact Mass645.00
IUPAC Name6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H26Br2ClN3O3/c1-4-17(3)27-33-24-11-10-21(30)14-22(24)28(35)34(27)32-15-19-12-23(31)26(25(13-19)36-5-2)37-16-18-6-8-20(29)9-7-18/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1
InChIKeySWSJJZWIKZQKFH-KRWDZBQOSA-N
XLogP7.95
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330508
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309903
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328526
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308343
[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate
CID 126328813
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126327448
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327037
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126321211
6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126320045
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126317125
6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126318389

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126316418) is 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is SWSJJZWIKZQKFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26Br2ClN3O3/c1-4-17(3)27-33-24-11-10-21(30)14-22(24)28(35)34(27)32-15-19-12-23(31)26(25(13-19)36-5-2)37-16-18-6-8-20(29)9-7-18/h6-15,17H,4-5,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 647.80 g/mol, XLogP of 7.95, 9 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-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126316418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).