ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate

C22H24N2O8 — CID 46115322

IUPACethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C22H24N2O8/c1-4-31-22(26)20(16-12-15(29-2)7-8-17(16)30-3)13-5-6-14(11-13)23-21(25)18-9-10-19(32-18)24(27)28/h5-10,12-14,20H,4,11H2,1-3H3,(H,23,25)
InChIKeyMZRQDVOQCVHRSV-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.23
Rot. Bonds9

About ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate

ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46115322) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID46115322
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Nameethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C22H24N2O8/c1-4-31-22(26)20(16-12-15(29-2)7-8-17(16)30-3)13-5-6-14(11-13)23-21(25)18-9-10-19(32-18)24(27)28/h5-10,12-14,20H,4,11H2,1-3H3,(H,23,25)
InChIKeyMZRQDVOQCVHRSV-UHFFFAOYSA-N
XLogP3.23
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
N-(2-methoxy-5-methylphenyl)-5-nitrofuran-2-carboxamide
CID 878122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate (CID 46115322) is ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)C(c1cc(OC)ccc1OC)C1C=CC(NC(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is MZRQDVOQCVHRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-4-31-22(26)20(16-12-15(29-2)7-8-17(16)30-3)13-5-6-14(11-13)23-21(25)18-9-10-19(32-18)24(27)28/h5-10,12-14,20H,4,11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 444.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).