5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one

C24H26N2O5 — CID 67537063

IUPAC5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one
SMILESCOc1ccc(C2CNC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2)cc1OC1CCCC1
InChIInChI=1S/C24H26N2O5/c1-30-22-11-10-16(14-23(22)31-20-7-3-4-8-20)19-13-18(24(27)25-15-19)12-17-6-2-5-9-21(17)26(28)29/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15H2,1H3,(H,25,27)
InChIKeyPDHFXMBIUPVDNF-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.61
Rot. Bonds6

About 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one

5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one (PubChem CID 67537063) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one.

Molecular Properties

Compound Name5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one
PubChem CID67537063
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one
SMILESCOc1ccc(C2CNC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2)cc1OC1CCCC1
InChIInChI=1S/C24H26N2O5/c1-30-22-11-10-16(14-23(22)31-20-7-3-4-8-20)19-13-18(24(27)25-15-19)12-17-6-2-5-9-21(17)26(28)29/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15H2,1H3,(H,25,27)
InChIKeyPDHFXMBIUPVDNF-UHFFFAOYSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
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

5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2,3-difluorophenyl)methylidene]piperidin-2-one
CID 67537340
(3E,5S)-3-(1,3-benzodioxol-4-ylmethylidene)-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 67537140
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylidene]piperidin-2-one
CID 67536516
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethylidene)piperidin-2-one
CID 67536226
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)piperidin-2-one
CID 67536494
4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 5092
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-fluoro-4-methoxyphenyl)methylidene]piperidin-2-one
CID 67535668
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(diethoxymethyl)phenyl]methylidene]piperidin-2-one
CID 67536991
(3E,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-imidazol-1-ylphenyl)methylidene]piperidin-2-one
CID 67535720
5-(3-cyclohexyloxy-4-methoxyphenyl)-1,3-diazinan-2-one
CID 71173537
4-(3-cyclopentyloxy-4-methoxyphenyl)oxane-2,6-dione
CID 71601856
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-phenylethyl)piperidin-2-one
CID 67540095

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one?
The IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one (CID 67537063) is 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one.
What is the SMILES notation for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one?
The canonical SMILES for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one is COc1ccc(C2CNC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2)cc1OC1CCCC1.
What is the InChIKey of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one?
The InChIKey is PDHFXMBIUPVDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-30-22-11-10-16(14-23(22)31-20-7-3-4-8-20)19-13-18(24(27)25-15-19)12-17-6-2-5-9-21(17)26(28)29/h2,5-6,9-12,14,19-20H,3-4,7-8,13,15H2,1H3,(H,25,27).
What are the key properties of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one?
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one has a molecular weight of 422.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(2-nitrophenyl)methylidene]piperidin-2-one is sourced from PubChem (CID 67537063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).