[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C23H20N2O7 — CID 22830997

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H20N2O7/c1-2-3-22(27)24-17-8-4-15(5-9-17)19(26)14-31-23(28)21-13-12-20(32-21)16-6-10-18(11-7-16)25(29)30/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyLNMOCOPTTWUUKJ-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.63
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 22830997) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID22830997
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H20N2O7/c1-2-3-22(27)24-17-8-4-15(5-9-17)19(26)14-31-23(28)21-13-12-20(32-21)16-6-10-18(11-7-16)25(29)30/h4-13H,2-3,14H2,1H3,(H,24,27)
InChIKeyLNMOCOPTTWUUKJ-UHFFFAOYSA-N
XLogP4.63
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-nitrofuran-2-carboxylate
CID 9454869
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691520
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691513
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16556449
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 41388905
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355777

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 22830997) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is LNMOCOPTTWUUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-2-3-22(27)24-17-8-4-15(5-9-17)19(26)14-31-23(28)21-13-12-20(32-21)16-6-10-18(11-7-16)25(29)30/h4-13H,2-3,14H2,1H3,(H,24,27).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 436.42 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 22830997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).