ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C24H24Br3N3O4 — CID 126310215

IUPACethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C24H24Br3N3O4/c1-6-33-22(32)13(2)34-20-17(26)9-14(10-18(20)27)12-28-30-21(31)16-11-15(25)7-8-19(16)29-23(30)24(3,4)5/h7-13H,6H2,1-5H3/t13-/m1/s1
InChIKeyPNIBWWWNXBHNAN-CYBMUJFWSA-N
MW658.19 g/mol
LogP6.19
Rot. Bonds6

About ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126310215) has the molecular formula C24H24Br3N3O4 and a molecular weight of 658.19 g/mol. Its IUPAC name is ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126310215
Molecular FormulaC24H24Br3N3O4
Molecular Weight658.19 g/mol
Exact Mass654.93
IUPAC Nameethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C24H24Br3N3O4/c1-6-33-22(32)13(2)34-20-17(26)9-14(10-18(20)27)12-28-30-21(31)16-11-15(25)7-8-19(16)29-23(30)24(3,4)5/h7-13H,6H2,1-5H3/t13-/m1/s1
InChIKeyPNIBWWWNXBHNAN-CYBMUJFWSA-N
XLogP6.19
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.19
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126285114
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126309781
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126300423
methyl (2S)-2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126281093
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302328

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126310215) is ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is PNIBWWWNXBHNAN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H24Br3N3O4/c1-6-33-22(32)13(2)34-20-17(26)9-14(10-18(20)27)12-28-30-21(31)16-11-15(25)7-8-19(16)29-23(30)24(3,4)5/h7-13H,6H2,1-5H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 658.19 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2,6-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126310215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).