ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

C25H27N3O6 — CID 126363566

IUPACethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC
InChIInChI=1S/C25H27N3O6/c1-5-10-18-13-17(14-21(32-6-2)22(18)34-16(4)24(30)33-7-3)15-26-28-23(29)19-11-8-9-12-20(19)27-25(28)31/h5,8-9,11-16H,1,6-7,10H2,2-4H3,(H,27,31)/t16-/m1/s1
InChIKeySZAWNNZIHUYVMP-MRXNPFEDSA-N
MW465.51 g/mol
LogP3.03
Rot. Bonds10

About ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate

ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (PubChem CID 126363566) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
PubChem CID126363566
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Nameethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
SMILESC=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC
InChIInChI=1S/C25H27N3O6/c1-5-10-18-13-17(14-21(32-6-2)22(18)34-16(4)24(30)33-7-3)15-26-28-23(29)19-11-8-9-12-20(19)27-25(28)31/h5,8-9,11-16H,1,6-7,10H2,2-4H3,(H,27,31)/t16-/m1/s1
InChIKeySZAWNNZIHUYVMP-MRXNPFEDSA-N
XLogP3.03
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126355770
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962
3-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3652585
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126370748
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126361531
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
ethyl (2R)-2-[2-ethoxy-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
CID 126312522
ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126311659
ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126301842
ethyl (2S)-2-[5-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126365963

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate (CID 126363566) is ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?
The InChIKey is SZAWNNZIHUYVMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-5-10-18-13-17(14-21(32-6-2)22(18)34-16(4)24(30)33-7-3)15-26-28-23(29)19-11-8-9-12-20(19)27-25(28)31/h5,8-9,11-16H,1,6-7,10H2,2-4H3,(H,27,31)/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate?
ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate has a molecular weight of 465.51 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate is sourced from PubChem (CID 126363566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).