ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

C28H31Br2N3O5 — CID 126317317

IUPACethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C28H31Br2N3O5/c1-4-36-24-14-18(13-22(30)25(24)38-17(3)28(35)37-5-2)16-31-33-26(19-9-7-6-8-10-19)32-23-12-11-20(29)15-21(23)27(33)34/h11-17,19H,4-10H2,1-3H3/t17-/m1/s1
InChIKeyYJVIQFHOVIEYIC-QGZVFWFLSA-N
MW649.38 g/mol
LogP6.58
Rot. Bonds9

About ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate

ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126317317) has the molecular formula C28H31Br2N3O5 and a molecular weight of 649.38 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
PubChem CID126317317
Molecular FormulaC28H31Br2N3O5
Molecular Weight649.38 g/mol
Exact Mass647.06
IUPAC Nameethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C28H31Br2N3O5/c1-4-36-24-14-18(13-22(30)25(24)38-17(3)28(35)37-5-2)16-31-33-26(19-9-7-6-8-10-19)32-23-12-11-20(29)15-21(23)27(33)34/h11-17,19H,4-10H2,1-3H3/t17-/m1/s1
InChIKeyYJVIQFHOVIEYIC-QGZVFWFLSA-N
XLogP6.58
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.38
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126318472
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126334013
(2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126321654
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
methyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126332014
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 126321848
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126342862
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate (CID 126317317) is ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OCC.
What is the InChIKey of ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
The InChIKey is YJVIQFHOVIEYIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31Br2N3O5/c1-4-36-24-14-18(13-22(30)25(24)38-17(3)28(35)37-5-2)16-31-33-26(19-9-7-6-8-10-19)32-23-12-11-20(29)15-21(23)27(33)34/h11-17,19H,4-10H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate?
ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 649.38 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126317317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).