1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone

C22H21NO5 — CID 101166639

IUPAC1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
SMILESCOc1ccc(C(=O)CC2CCCC=C2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO5/c1-28-19-12-8-15(9-13-19)21(24)14-17-4-2-3-5-20(17)22(25)16-6-10-18(11-7-16)23(26)27/h5-13,17H,2-4,14H2,1H3
InChIKeyKTQKTFXJRYGHQC-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.79
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone

1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone (PubChem CID 101166639) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
PubChem CID101166639
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
SMILESCOc1ccc(C(=O)CC2CCCC=C2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO5/c1-28-19-12-8-15(9-13-19)21(24)14-17-4-2-3-5-20(17)22(25)16-6-10-18(11-7-16)23(26)27/h5-13,17H,2-4,14H2,1H3
InChIKeyKTQKTFXJRYGHQC-UHFFFAOYSA-N
XLogP4.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methoxybenzoyl)cyclohex-2-en-1-yl]-1-(4-methoxyphenyl)ethanone
CID 101166633
2-[(1R)-2-(3-methoxybenzoyl)cyclohex-2-en-1-yl]-1-(3-methoxyphenyl)ethanone
CID 71486460
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
(5-hydroxycyclopenten-1-yl)-(4-methoxyphenyl)methanone
CID 13113758
1-(4-methoxyphenyl)-2-[(2S,6R)-6-(nitromethyl)oxan-2-yl]ethanone
CID 102440764
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
1-[6-[(4-nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
CID 12997226
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone (CID 101166639) is 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone is COc1ccc(C(=O)CC2CCCC=C2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone?
The InChIKey is KTQKTFXJRYGHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-28-19-12-8-15(9-13-19)21(24)14-17-4-2-3-5-20(17)22(25)16-6-10-18(11-7-16)23(26)27/h5-13,17H,2-4,14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone?
1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone has a molecular weight of 379.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone is sourced from PubChem (CID 101166639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).