ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate

C27H29Br2N3O5 — CID 126321848

IUPACethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C27H29Br2N3O5/c1-4-36-27(34)16(2)37-24-14-21(29)18(12-23(24)35-3)15-30-32-25(17-8-6-5-7-9-17)31-22-11-10-19(28)13-20(22)26(32)33/h10-17H,4-9H2,1-3H3/t16-/m1/s1
InChIKeyWMPCDFVTKMHGMN-MRXNPFEDSA-N
MW635.35 g/mol
LogP6.19
Rot. Bonds8

About ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate

ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate (PubChem CID 126321848) has the molecular formula C27H29Br2N3O5 and a molecular weight of 635.35 g/mol. Its IUPAC name is ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate
PubChem CID126321848
Molecular FormulaC27H29Br2N3O5
Molecular Weight635.35 g/mol
Exact Mass633.05
IUPAC Nameethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C27H29Br2N3O5/c1-4-36-27(34)16(2)37-24-14-21(29)18(12-23(24)35-3)15-30-32-25(17-8-6-5-7-9-17)31-22-11-10-19(28)13-20(22)26(32)33/h10-17H,4-9H2,1-3H3/t16-/m1/s1
InChIKeyWMPCDFVTKMHGMN-MRXNPFEDSA-N
XLogP6.19
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 56.19
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 (2R)-2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126317317
ethyl (2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126333822
2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
ethyl (2S)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126318472
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310300
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732
ethyl (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126342862

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate (CID 126321848) is ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cc(Br)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The InChIKey is WMPCDFVTKMHGMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H29Br2N3O5/c1-4-36-27(34)16(2)37-24-14-21(29)18(12-23(24)35-3)15-30-32-25(17-8-6-5-7-9-17)31-22-11-10-19(28)13-20(22)26(32)33/h10-17H,4-9H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate has a molecular weight of 635.35 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 126321848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).