6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C31H27BrClN3O3 — CID 126313814

IUPAC6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C31H27BrClN3O3/c1-4-38-28-15-20(14-26(33)29(28)39-18-22-10-7-9-21-8-5-6-11-24(21)22)17-34-36-30(19(2)3)35-27-13-12-23(32)16-25(27)31(36)37/h5-17,19H,4,18H2,1-3H3
InChIKeyUKLMJJYKLJSOCO-UHFFFAOYSA-N
MW604.93 g/mol
LogP7.95
Rot. Bonds8

About 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126313814) has the molecular formula C31H27BrClN3O3 and a molecular weight of 604.93 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126313814
Molecular FormulaC31H27BrClN3O3
Molecular Weight604.93 g/mol
Exact Mass603.09
IUPAC Name6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C31H27BrClN3O3/c1-4-38-28-15-20(14-26(33)29(28)39-18-22-10-7-9-21-8-5-6-11-24(21)22)17-34-36-30(19(2)3)35-27-13-12-23(32)16-25(27)31(36)37/h5-17,19H,4,18H2,1-3H3
InChIKeyUKLMJJYKLJSOCO-UHFFFAOYSA-N
XLogP7.95
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 57.95
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-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293454
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312356
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126328435
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316418
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302776
6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288443
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-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330508
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328526
6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126322076

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126313814) is 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is UKLMJJYKLJSOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClN3O3/c1-4-38-28-15-20(14-26(33)29(28)39-18-22-10-7-9-21-8-5-6-11-24(21)22)17-34-36-30(19(2)3)35-27-13-12-23(32)16-25(27)31(36)37/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 604.93 g/mol, XLogP of 7.95, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).