2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one

C23H23NO4 — CID 23465597

IUPAC2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC(C2CC=CCC2)C1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H23NO4/c25-22-18-13-7-8-14-20(18)28-23(17-11-5-2-6-12-17)21(22)19(15-24(26)27)16-9-3-1-4-10-16/h1-5,7-10,13-14,17,19,21,23H,6,11-12,15H2
InChIKeyQUQXOTCHSUROJP-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.66
Rot. Bonds5

About 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one

2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one (PubChem CID 23465597) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one
PubChem CID23465597
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC(C2CC=CCC2)C1C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C23H23NO4/c25-22-18-13-7-8-14-20(18)28-23(17-11-5-2-6-12-17)21(22)19(15-24(26)27)16-9-3-1-4-10-16/h1-5,7-10,13-14,17,19,21,23H,6,11-12,15H2
InChIKeyQUQXOTCHSUROJP-UHFFFAOYSA-N
XLogP4.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-cyclohex-3-en-1-yl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465737
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
CID 54485383
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
CID 126963599
7-(2-nitro-1-phenylethyl)azepan-2-one
CID 18800729
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
(2R,3R)-3-nitro-2-phenyl-2,3-dihydrochromen-4-one
CID 23941129
(2S,3R)-3-[(1R)-3-(2-hydroxyphenyl)-3-oxo-1-phenylpropyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 71469557
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
CID 102027090

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one (CID 23465597) is 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one is O=C1c2ccccc2OC(C2CC=CCC2)C1C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one?
The InChIKey is QUQXOTCHSUROJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c25-22-18-13-7-8-14-20(18)28-23(17-11-5-2-6-12-17)21(22)19(15-24(26)27)16-9-3-1-4-10-16/h1-5,7-10,13-14,17,19,21,23H,6,11-12,15H2.
What are the key properties of 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one?
2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one has a molecular weight of 377.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-3-(2-nitro-1-phenylethyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23465597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).