ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate

C25H22N2O9 — CID 10345620

IUPACethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O9/c1-4-35-24(29)17-13-18(26-23(28)15-8-6-5-7-9-15)25(30)36-20(17)11-10-16-12-21(33-2)22(34-3)14-19(16)27(31)32/h5-14H,4H2,1-3H3,(H,26,28)/b11-10+
InChIKeyZLNUTBWCGCFLOE-ZHACJKMWSA-N
MW494.46 g/mol
LogP4.16
Rot. Bonds9

About ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate

ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate (PubChem CID 10345620) has the molecular formula C25H22N2O9 and a molecular weight of 494.46 g/mol. Its IUPAC name is ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate
PubChem CID10345620
Molecular FormulaC25H22N2O9
Molecular Weight494.46 g/mol
Exact Mass494.13
IUPAC Nameethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O9/c1-4-35-24(29)17-13-18(26-23(28)15-8-6-5-7-9-15)25(30)36-20(17)11-10-16-12-21(33-2)22(34-3)14-19(16)27(31)32/h5-14H,4H2,1-3H3,(H,26,28)/b11-10+
InChIKeyZLNUTBWCGCFLOE-ZHACJKMWSA-N
XLogP4.16
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-benzamido-2-[(E)-2-(4-bromoanilino)ethenyl]-6-oxopyran-3-carboxylate
CID 10576791
ethyl 5-[(2-methoxybenzoyl)amino]-2-methyl-6-oxopyran-3-carboxylate
CID 18891724
ethyl 5-[(4-methoxybenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
CID 1473621
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
ethyl 2-benzamido-8,9-dimethoxy-1-oxo-5,6-dihydrobenzo[f]quinolizine-4-carboxylate
CID 10411376
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
N-(5-benzamido-6-methyl-2-oxopyran-3-yl)benzamide
CID 86259664
2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
CID 164580225
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
N-[5-acetyl-6-[(E)-2-anilinoethenyl]-2-oxopyran-3-yl]benzamide
CID 10809398
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate (CID 10345620) is ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate?
The InChIKey is ZLNUTBWCGCFLOE-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H22N2O9/c1-4-35-24(29)17-13-18(26-23(28)15-8-6-5-7-9-15)25(30)36-20(17)11-10-16-12-21(33-2)22(34-3)14-19(16)27(31)32/h5-14H,4H2,1-3H3,(H,26,28)/b11-10+.
What are the key properties of ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate?
ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate has a molecular weight of 494.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-6-oxopyran-3-carboxylate is sourced from PubChem (CID 10345620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).