ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

C26H28BrN3O4 — CID 126308732

IUPACethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C26H28BrN3O4/c1-3-33-26(32)17(2)34-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-17,19H,3-6,9-10H2,1-2H3/t17-/m0/s1
InChIKeyFKIGTESZAFOGCK-KRWDZBQOSA-N
MW526.43 g/mol
LogP5.42
Rot. Bonds7

About ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate

ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (PubChem CID 126308732) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
PubChem CID126308732
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Nameethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C26H28BrN3O4/c1-3-33-26(32)17(2)34-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-17,19H,3-6,9-10H2,1-2H3/t17-/m0/s1
InChIKeyFKIGTESZAFOGCK-KRWDZBQOSA-N
XLogP5.42
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate with MolForge

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Related Compounds

ethyl (2R)-2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126313511
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
ethyl (2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoate
CID 126313779
ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126317317
4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126308660
ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 126321848
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate (CID 126308732) is ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
The InChIKey is FKIGTESZAFOGCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-3-33-26(32)17(2)34-23-14-13-18(15-21(23)27)16-28-30-24(19-9-5-4-6-10-19)29-22-12-8-7-11-20(22)25(30)31/h7-8,11-17,19H,3-6,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate?
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate has a molecular weight of 526.43 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126308732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).