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

C28H23N3O6 — CID 126304578

IUPACmethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-19-9-6-8-18(14-19)16-29-31-26(30-22-11-5-4-10-20(22)27(31)32)25-15-21-23(34-2)12-7-13-24(21)37-25/h4-17H,1-3H3/t17-/m1/s1
InChIKeyNAYNNYNJKRGFJX-QGZVFWFLSA-N
MW497.51 g/mol
LogP4.64
Rot. Bonds7

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

methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126304578) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
PubChem CID126304578
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Namemethyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-19-9-6-8-18(14-19)16-29-31-26(30-22-11-5-4-10-20(22)27(31)32)25-15-21-23(34-2)12-7-13-24(21)37-25/h4-17H,1-3H3/t17-/m1/s1
InChIKeyNAYNNYNJKRGFJX-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-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[2-iodo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126286135
methyl (2R)-2-[1-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126298097
methyl (2R)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoate
CID 126301928
methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126303242
methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoate
CID 126293314
(2S)-2-[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126291215
(2R)-2-[2,6-dichloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126314059
(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126302739
methyl (2R)-2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126314473
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
ethyl (2R)-2-[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]propanoate
CID 126287988
2-(4-methoxy-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126297622

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126304578) is methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is COC(=O)[C@@H](C)Oc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1.
What is the InChIKey of methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
The InChIKey is NAYNNYNJKRGFJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-17(28(33)35-3)36-19-9-6-8-18(14-19)16-29-31-26(30-22-11-5-4-10-20(22)27(31)32)25-15-21-23(34-2)12-7-13-24(21)37-25/h4-17H,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?
methyl (2R)-2-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]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-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).