3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

C33H24N4O8 — CID 126291046

IUPAC3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C33H24N4O8/c1-2-43-28-16-21(15-26(37(41)42)30(28)44-19-20-8-7-10-23(14-20)33(39)40)18-34-36-31(29-17-22-9-3-6-13-27(22)45-29)35-25-12-5-4-11-24(25)32(36)38/h3-18H,2,19H2,1H3,(H,39,40)
InChIKeyURVOCZWALQRAEY-UHFFFAOYSA-N
MW604.58 g/mol
LogP6.28
Rot. Bonds10

About 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid

3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126291046) has the molecular formula C33H24N4O8 and a molecular weight of 604.58 g/mol. Its IUPAC name is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
PubChem CID126291046
Molecular FormulaC33H24N4O8
Molecular Weight604.58 g/mol
Exact Mass604.16
IUPAC Name3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C33H24N4O8/c1-2-43-28-16-21(15-26(37(41)42)30(28)44-19-20-8-7-10-23(14-20)33(39)40)18-34-36-31(29-17-22-9-3-6-13-27(22)45-29)35-25-12-5-4-11-24(25)32(36)38/h3-18H,2,19H2,1H3,(H,39,40)
InChIKeyURVOCZWALQRAEY-UHFFFAOYSA-N
XLogP6.28
TPSA159.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126305114
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068200
3-[[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126311714
2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126284782
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126309614
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126296057
3-[[4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126307305
3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126291904
3-[[2-ethoxy-6-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126306349
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126285988
2-(1-benzofuran-2-yl)-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126306321
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307025

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid (CID 126291046) is 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is URVOCZWALQRAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O8/c1-2-43-28-16-21(15-26(37(41)42)30(28)44-19-20-8-7-10-23(14-20)33(39)40)18-34-36-31(29-17-22-9-3-6-13-27(22)45-29)35-25-12-5-4-11-24(25)32(36)38/h3-18H,2,19H2,1H3,(H,39,40).
What are the key properties of 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid?
3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 604.58 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126291046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).