ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate

C28H28N2O5 — CID 54415396

IUPACethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1)Oc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-3-33-28(32)26(35-23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)34-18-17-30-20(2)29-25-12-8-7-11-24(25)27(30)31/h4-16,26H,3,17-19H2,1-2H3
InChIKeyVXBFGGXFUIOWAE-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.34
Rot. Bonds10

About ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate

ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate (PubChem CID 54415396) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
PubChem CID54415396
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Nameethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1)Oc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-3-33-28(32)26(35-23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)34-18-17-30-20(2)29-25-12-8-7-11-24(25)27(30)31/h4-16,26H,3,17-19H2,1-2H3
InChIKeyVXBFGGXFUIOWAE-UHFFFAOYSA-N
XLogP4.34
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
CID 10208751
(2R)-2-ethoxy-3-[4-[2-(2-morpholin-4-yl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid
CID 10184970
ethyl 2-[(2-chlorophenoxy)carbonyl-[[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]amino]acetate
CID 15942246
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-methoxyphenyl)acetate
CID 30339575
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylpropanoic acid
CID 59723825
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate (CID 54415396) is ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate is CCOC(=O)C(Cc1ccc(OCCn2c(C)nc3ccccc3c2=O)cc1)Oc1ccccc1.
What is the InChIKey of ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate?
The InChIKey is VXBFGGXFUIOWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-3-33-28(32)26(35-23-9-5-4-6-10-23)19-21-13-15-22(16-14-21)34-18-17-30-20(2)29-25-12-8-7-11-24(25)27(30)31/h4-16,26H,3,17-19H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate?
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate has a molecular weight of 472.54 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate is sourced from PubChem (CID 54415396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).