(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C27H21N3O6 — CID 126302739

IUPAC(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@@H](C)C(=O)O)cc12
InChIInChI=1S/C27H21N3O6/c1-16(27(32)33)35-21-11-6-3-8-17(21)15-28-30-25(29-20-10-5-4-9-18(20)26(30)31)24-14-19-22(34-2)12-7-13-23(19)36-24/h3-16H,1-2H3,(H,32,33)/t16-/m0/s1
InChIKeyUFVGZCIKEHATQX-INIZCTEOSA-N
MW483.48 g/mol
LogP4.55
Rot. Bonds7

About (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126302739) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
PubChem CID126302739
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@@H](C)C(=O)O)cc12
InChIInChI=1S/C27H21N3O6/c1-16(27(32)33)35-21-11-6-3-8-17(21)15-28-30-25(29-20-10-5-4-9-18(20)26(30)31)24-14-19-22(34-2)12-7-13-23(19)36-24/h3-16H,1-2H3,(H,32,33)/t16-/m0/s1
InChIKeyUFVGZCIKEHATQX-INIZCTEOSA-N
XLogP4.55
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-bromo-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126288456
(2S)-2-[4-chloro-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126312183
(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126299217
(2R)-2-[2-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298809
(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
methyl (2S)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126303242
(2S)-2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]propanoic acid
CID 126294157
2-(4-methoxy-1-benzofuran-2-yl)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126305318
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-[3-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126304578
(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126286513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126302739) is (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@@H](C)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
The InChIKey is UFVGZCIKEHATQX-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-16(27(32)33)35-21-11-6-3-8-17(21)15-28-30-25(29-20-10-5-4-9-18(20)26(30)31)24-14-19-22(34-2)12-7-13-23(19)36-24/h3-16H,1-2H3,(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 483.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126302739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).