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

C28H27BrClN3O3 — CID 126312356

IUPAC6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C28H27BrClN3O3/c1-5-35-25-13-20(12-23(30)26(25)36-16-19-8-6-7-18(4)11-19)15-31-33-27(17(2)3)32-24-10-9-21(29)14-22(24)28(33)34/h6-15,17H,5,16H2,1-4H3
InChIKeyPGYAOGVRKNBPCG-UHFFFAOYSA-N
MW568.90 g/mol
LogP7.10
Rot. Bonds8

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

6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126312356) has the molecular formula C28H27BrClN3O3 and a molecular weight of 568.90 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126312356
Molecular FormulaC28H27BrClN3O3
Molecular Weight568.90 g/mol
Exact Mass567.09
IUPAC Name6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C28H27BrClN3O3/c1-5-35-25-13-20(12-23(30)26(25)36-16-19-8-6-7-18(4)11-19)15-31-33-27(17(2)3)32-24-10-9-21(29)14-22(24)28(33)34/h6-15,17H,5,16H2,1-4H3
InChIKeyPGYAOGVRKNBPCG-UHFFFAOYSA-N
XLogP7.10
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 57.10
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-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313814
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-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316418
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302776
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-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330595
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308631
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
6-bromo-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126301634

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126312356) is 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is PGYAOGVRKNBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O3/c1-5-35-25-13-20(12-23(30)26(25)36-16-19-8-6-7-18(4)11-19)15-31-33-27(17(2)3)32-24-10-9-21(29)14-22(24)28(33)34/h6-15,17H,5,16H2,1-4H3.
What are the key properties of 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 568.90 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126312356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).