methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate

C28H23N3O6 — CID 126293314

IUPACmethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-23-13-12-18(14-24(23)34-2)16-29-31-26(25-15-19-8-4-7-11-22(19)37-25)30-21-10-6-5-9-20(21)27(31)32/h4-17H,1-3H3/t17-/m1/s1
InChIKeyYXARVRPMDYPTPL-QGZVFWFLSA-N
MW497.51 g/mol
LogP4.64
Rot. Bonds7

About methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate

methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate (PubChem CID 126293314) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
PubChem CID126293314
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Namemethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-23-13-12-18(14-24(23)34-2)16-29-31-26(25-15-19-8-4-7-11-22(19)37-25)30-21-10-6-5-9-20(21)27(31)32/h4-17H,1-3H3/t17-/m1/s1
InChIKeyYXARVRPMDYPTPL-QGZVFWFLSA-N
XLogP4.64
TPSA105.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304578
2-(1-benzofuran-2-yl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 137125802
methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126298097
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126298689
methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126286135
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126306631
methyl (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126299331
methyl (2R)-2-[4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126307043
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126293851
methyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309671
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
CID 126309674

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate (CID 126293314) is methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate?
The InChIKey is YXARVRPMDYPTPL-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-23-13-12-18(14-24(23)34-2)16-29-31-26(25-15-19-8-4-7-11-22(19)37-25)30-21-10-6-5-9-20(21)27(31)32/h4-17H,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate?
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate has a molecular weight of 497.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 126293314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).