propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate

C23H25NO6 — CID 175545314

IUPACpropan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25NO6/c1-17(2)30-23(26)13-11-19-7-3-4-9-22(19)29-15-14-21(25)12-10-18-6-5-8-20(16-18)24(27)28/h3-10,12,16-17H,11,13-15H2,1-2H3
InChIKeyHOFLLIZPUHVGIP-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.53
Rot. Bonds11

About propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate

propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate (PubChem CID 175545314) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate
PubChem CID175545314
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namepropan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccccc1OCCC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H25NO6/c1-17(2)30-23(26)13-11-19-7-3-4-9-22(19)29-15-14-21(25)12-10-18-6-5-8-20(16-18)24(27)28/h3-10,12,16-17H,11,13-15H2,1-2H3
InChIKeyHOFLLIZPUHVGIP-UHFFFAOYSA-N
XLogP4.53
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
CID 54104520
propan-2-yl 3-[2-[(Z)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoate
CID 146319063
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17176076
(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 110178012
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34941873
(E)-5-morpholin-4-yl-1-(3-nitrophenyl)pent-1-en-3-one
CID 12842153
propan-2-yl 3-[2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]propanoate
CID 146319161
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate (CID 175545314) is propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate is CC(C)OC(=O)CCc1ccccc1OCCC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate?
The InChIKey is HOFLLIZPUHVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-17(2)30-23(26)13-11-19-7-3-4-9-22(19)29-15-14-21(25)12-10-18-6-5-8-20(16-18)24(27)28/h3-10,12,16-17H,11,13-15H2,1-2H3.
What are the key properties of propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate?
propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate has a molecular weight of 411.45 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[5-(3-nitrophenyl)-3-oxopent-4-enoxy]phenyl]propanoate is sourced from PubChem (CID 175545314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).