(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C24H25NO5 — CID 19571191

IUPAC(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25NO5/c26-23(24-12-16-9-17(13-24)11-18(10-16)14-24)8-7-19-5-6-20(30-19)15-29-22-4-2-1-3-21(22)25(27)28/h1-8,16-18H,9-15H2/b8-7+
InChIKeyHULAOXYSFPLJHQ-BQYQJAHWSA-N
MW407.47 g/mol
LogP5.57
Rot. Bonds7

About (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19571191) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19571191
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25NO5/c26-23(24-12-16-9-17(13-24)11-18(10-16)14-24)8-7-19-5-6-20(30-19)15-29-22-4-2-1-3-21(22)25(27)28/h1-8,16-18H,9-15H2/b8-7+
InChIKeyHULAOXYSFPLJHQ-BQYQJAHWSA-N
XLogP5.57
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(4-hydroxyphenyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19564834
(E)-1-(1-adamantyl)-3-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571230
(E)-1-(4-bromothiophen-2-yl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569539
(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571233
(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 14511574
(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542852
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
(E)-1-(2-nitrophenyl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19562707
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-3-[5-[(5-fluoro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562812

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19571191) is (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is HULAOXYSFPLJHQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25NO5/c26-23(24-12-16-9-17(13-24)11-18(10-16)14-24)8-7-19-5-6-20(30-19)15-29-22-4-2-1-3-21(22)25(27)28/h1-8,16-18H,9-15H2/b8-7+.
What are the key properties of (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 407.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19571191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).