6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H22BrCl2N3O3 — CID 126310322

IUPAC6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H22BrCl2N3O3/c1-15(2)25-31-22-8-6-18(27)12-19(22)26(33)32(25)30-13-16-5-9-23(24(11-16)34-3)35-14-17-4-7-20(28)21(29)10-17/h4-13,15H,14H2,1-3H3
InChIKeyJEGUFQDHFHPHDK-UHFFFAOYSA-N
MW575.29 g/mol
LogP7.06
Rot. Bonds7

About 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126310322) has the molecular formula C26H22BrCl2N3O3 and a molecular weight of 575.29 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126310322
Molecular FormulaC26H22BrCl2N3O3
Molecular Weight575.29 g/mol
Exact Mass573.02
IUPAC Name6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H22BrCl2N3O3/c1-15(2)25-31-22-8-6-18(27)12-19(22)26(33)32(25)30-13-16-5-9-23(24(11-16)34-3)35-14-17-4-7-20(28)21(29)10-17/h4-13,15H,14H2,1-3H3
InChIKeyJEGUFQDHFHPHDK-UHFFFAOYSA-N
XLogP7.06
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.29
LogP ≤ 57.06
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-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126317282
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126296633
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126318981
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322701
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328617
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126304438
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126337524
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328297
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126323039

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126310322) is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is JEGUFQDHFHPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O3/c1-15(2)25-31-22-8-6-18(27)12-19(22)26(33)32(25)30-13-16-5-9-23(24(11-16)34-3)35-14-17-4-7-20(28)21(29)10-17/h4-13,15H,14H2,1-3H3.
What are the key properties of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 575.29 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126310322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).