ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate

C30H28N4O5 — CID 126299903

IUPACethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C30H28N4O5/c1-5-37-30(36)19(2)38-26-17-22(33(3)4)15-14-21(26)18-31-34-28(27-16-20-10-6-9-13-25(20)39-27)32-24-12-8-7-11-23(24)29(34)35/h6-19H,5H2,1-4H3/t19-/m1/s1
InChIKeyZNVLULOXCABFBO-LJQANCHMSA-N
MW524.58 g/mol
LogP5.09
Rot. Bonds8

About ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate

ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate (PubChem CID 126299903) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
PubChem CID126299903
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Nameethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C30H28N4O5/c1-5-37-30(36)19(2)38-26-17-22(33(3)4)15-14-21(26)18-31-34-28(27-16-20-10-6-9-13-25(20)39-27)32-24-12-8-7-11-23(24)29(34)35/h6-19H,5H2,1-4H3/t19-/m1/s1
InChIKeyZNVLULOXCABFBO-LJQANCHMSA-N
XLogP5.09
TPSA99.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[2-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126308288
methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126303242
ethyl (2S)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
CID 126305936
ethyl (2R)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302095
ethyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126302098
ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126314111
ethyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoate
CID 126295203
2-(1-benzofuran-2-yl)-3-[[2-[(2-chlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 126309650
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
CID 126314475
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882
ethyl (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126301842
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126304083

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate (CID 126299903) is ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.
What is the InChIKey of ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
The InChIKey is ZNVLULOXCABFBO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-5-37-30(36)19(2)38-26-17-22(33(3)4)15-14-21(26)18-31-34-28(27-16-20-10-6-9-13-25(20)39-27)32-24-12-8-7-11-23(24)29(34)35/h6-19H,5H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate?
ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate has a molecular weight of 524.58 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]propanoate is sourced from PubChem (CID 126299903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).