[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C26H21N3O7 — CID 126131007

IUPAC[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)COC3)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21N3O7/c1-34-24-12-18(14-27-28-26(31)19-7-8-20-15-35-16-21(20)13-19)5-9-23(24)36-25(30)10-6-17-3-2-4-22(11-17)29(32)33/h2-14H,15-16H2,1H3,(H,28,31)/b10-6+,27-14?
InChIKeyBJKGZRLIKGCFGN-DGNXGQHVSA-N
MW487.47 g/mol
LogP4.02
Rot. Bonds8

About [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126131007) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126131007
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)COC3)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H21N3O7/c1-34-24-12-18(14-27-28-26(31)19-7-8-20-15-35-16-21(20)13-19)5-9-23(24)36-25(30)10-6-17-3-2-4-22(11-17)29(32)33/h2-14H,15-16H2,1H3,(H,28,31)/b10-6+,27-14?
InChIKeyBJKGZRLIKGCFGN-DGNXGQHVSA-N
XLogP4.02
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126231913
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 4293152
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 3278536
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126131007) is [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1cc(C=NNC(=O)c2ccc3c(c2)COC3)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BJKGZRLIKGCFGN-DGNXGQHVSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-34-24-12-18(14-27-28-26(31)19-7-8-20-15-35-16-21(20)13-19)5-9-23(24)36-25(30)10-6-17-3-2-4-22(11-17)29(32)33/h2-14H,15-16H2,1H3,(H,28,31)/b10-6+,27-14?.
What are the key properties of [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 487.47 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).