[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C29H20N4O7 — CID 126130735

IUPAC[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O7/c1-38-26-17-20(11-13-24(26)40-27(34)14-12-19-6-4-7-21(16-19)33(36)37)18-30-32-28(25-10-5-15-39-25)31-23-9-3-2-8-22(23)29(32)35/h2-18H,1H3/b14-12+,30-18?
InChIKeyAARPLOJUNKGAFS-KPSXMYAHSA-N
MW536.50 g/mol
LogP5.07
Rot. Bonds8

About [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126130735) has the molecular formula C29H20N4O7 and a molecular weight of 536.50 g/mol. Its IUPAC name is [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126130735
Molecular FormulaC29H20N4O7
Molecular Weight536.50 g/mol
Exact Mass536.13
IUPAC Name[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H20N4O7/c1-38-26-17-20(11-13-24(26)40-27(34)14-12-19-6-4-7-21(16-19)33(36)37)18-30-32-28(25-10-5-15-39-25)31-23-9-3-2-8-22(23)29(32)35/h2-18H,1H3/b14-12+,30-18?
InChIKeyAARPLOJUNKGAFS-KPSXMYAHSA-N
XLogP5.07
TPSA139.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126138740
[4-bromo-2-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126135591
[2-methoxy-4-[(4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenyl] 3-phenylprop-2-enoate
CID 3761081
[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 126152743
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126130438
[2-methoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] furan-2-carboxylate
CID 1281060
[2,4-dibromo-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126143704
2-(3,4-dimethoxyphenyl)-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 6859761
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126147827
2-(1-benzofuran-2-yl)-3-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295199
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126130735) is [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1cc(C=Nn2c(-c3ccco3)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is AARPLOJUNKGAFS-KPSXMYAHSA-N. The full InChI is InChI=1S/C29H20N4O7/c1-38-26-17-20(11-13-24(26)40-27(34)14-12-19-6-4-7-21(16-19)33(36)37)18-30-32-28(25-10-5-15-39-25)31-23-9-3-2-8-22(23)29(32)35/h2-18H,1H3/b14-12+,30-18?.
What are the key properties of [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 536.50 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(furan-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126130735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).