(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid

C28H21BrClN3O6 — CID 126303394

IUPAC(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C28H21BrClN3O6/c1-3-37-21-13-17(23(29)24(30)25(21)38-15(2)28(35)36)14-31-33-26(22-12-16-8-4-7-11-20(16)39-22)32-19-10-6-5-9-18(19)27(33)34/h4-15H,3H2,1-2H3,(H,35,36)/t15-/m0/s1
InChIKeySRVYCPBNBUNVLK-HNNXBMFYSA-N
MW610.85 g/mol
LogP6.36
Rot. Bonds8

About (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid

(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid (PubChem CID 126303394) has the molecular formula C28H21BrClN3O6 and a molecular weight of 610.85 g/mol. Its IUPAC name is (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
PubChem CID126303394
Molecular FormulaC28H21BrClN3O6
Molecular Weight610.85 g/mol
Exact Mass609.03
IUPAC Name(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C28H21BrClN3O6/c1-3-37-21-13-17(23(29)24(30)25(21)38-15(2)28(35)36)14-31-33-26(22-12-16-8-4-7-11-20(16)39-22)32-19-10-6-5-9-18(19)27(33)34/h4-15H,3H2,1-2H3,(H,35,36)/t15-/m0/s1
InChIKeySRVYCPBNBUNVLK-HNNXBMFYSA-N
XLogP6.36
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 56.36
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

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-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126305576
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-5-bromo-2-ethoxyphenoxy]propanoic acid
CID 126314475
(2R)-2-[2,3-dibromo-4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126286665
3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126312689
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126292272
2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126284994
2-(1-benzofuran-2-yl)-3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310670
3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126304680
2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126287462
3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126296727
(2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126312882

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid (CID 126303394) is (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid?
The InChIKey is SRVYCPBNBUNVLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H21BrClN3O6/c1-3-37-21-13-17(23(29)24(30)25(21)38-15(2)28(35)36)14-31-33-26(22-12-16-8-4-7-11-20(16)39-22)32-19-10-6-5-9-18(19)27(33)34/h4-15H,3H2,1-2H3,(H,35,36)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid?
(2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid has a molecular weight of 610.85 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-3-bromo-2-chloro-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 126303394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).