ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate

C23H25N3O5 — CID 129080439

IUPACethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate
SMILESC=CCCC(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccnc(C(CC=C)C(=O)OCC)c1
InChIInChI=1S/C23H25N3O5/c1-4-7-9-22(27)25-21-15-17(26(29)30)10-11-18(21)16-12-13-24-20(14-16)19(8-5-2)23(28)31-6-3/h4-5,10-15,19H,1-2,6-9H2,3H3,(H,25,27)
InChIKeyZVANZZPNIPRGOF-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.78
Rot. Bonds11

About ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate

ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate (PubChem CID 129080439) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate
PubChem CID129080439
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate
SMILESC=CCCC(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccnc(C(CC=C)C(=O)OCC)c1
InChIInChI=1S/C23H25N3O5/c1-4-7-9-22(27)25-21-15-17(26(29)30)10-11-18(21)16-12-13-24-20(14-16)19(8-5-2)23(28)31-6-3/h4-5,10-15,19H,1-2,6-9H2,3H3,(H,25,27)
InChIKeyZVANZZPNIPRGOF-UHFFFAOYSA-N
XLogP4.78
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-amino-4-nitrophenyl)undec-10-enamide
CID 42604662
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(5-nitro-2-propoxyphenyl)decanamide
CID 23276615
tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
CID 129080430
6-chloro-N-(5-nitro-2-propoxyphenyl)hexanamide
CID 70586700
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate?
The IUPAC name of ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate (CID 129080439) is ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate is C=CCCC(=O)Nc1cc([N+](=O)[O-])ccc1-c1ccnc(C(CC=C)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate?
The InChIKey is ZVANZZPNIPRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-7-9-22(27)25-21-15-17(26(29)30)10-11-18(21)16-12-13-24-20(14-16)19(8-5-2)23(28)31-6-3/h4-5,10-15,19H,1-2,6-9H2,3H3,(H,25,27).
What are the key properties of ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate?
ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate has a molecular weight of 423.47 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-nitro-2-(pent-4-enoylamino)phenyl]-2-pyridinyl]pent-4-enoate is sourced from PubChem (CID 129080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).