2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C32H24IN3O4 — CID 126307025

IUPAC2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C32H24IN3O4/c1-2-38-28-17-22(16-25(33)30(28)39-20-21-10-4-3-5-11-21)19-34-36-31(29-18-23-12-6-9-15-27(23)40-29)35-26-14-8-7-13-24(26)32(36)37/h3-19H,2,20H2,1H3
InChIKeyARSRCNDKWCPZNI-UHFFFAOYSA-N
MW641.47 g/mol
LogP7.27
Rot. Bonds8

About 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126307025) has the molecular formula C32H24IN3O4 and a molecular weight of 641.47 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126307025
Molecular FormulaC32H24IN3O4
Molecular Weight641.47 g/mol
Exact Mass641.08
IUPAC Name2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C32H24IN3O4/c1-2-38-28-17-22(16-25(33)30(28)39-20-21-10-4-3-5-11-21)19-34-36-31(29-18-23-12-6-9-15-27(23)40-29)35-26-14-8-7-13-24(26)32(36)37/h3-19H,2,20H2,1H3
InChIKeyARSRCNDKWCPZNI-UHFFFAOYSA-N
XLogP7.27
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126281557
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126304808
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126284029
2-(1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294135
2-(1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126287462
2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126300308
2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126287720
2-(5-bromo-1-benzofuran-2-yl)-3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294508
3-[[2-ethoxy-6-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126306349
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126309449
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126294333
3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126306712

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126307025) is 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is ARSRCNDKWCPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24IN3O4/c1-2-38-28-17-22(16-25(33)30(28)39-20-21-10-4-3-5-11-21)19-34-36-31(29-18-23-12-6-9-15-27(23)40-29)35-26-14-8-7-13-24(26)32(36)37/h3-19H,2,20H2,1H3.
What are the key properties of 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 641.47 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).