[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate

C26H27NO6 — CID 129440503

IUPAC[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)CCC/C2=C\C[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27NO6/c1-26(15-14-17-4-3-5-19-16-21(32-2)10-11-22(17)19)23(28)12-13-24(26)33-25(29)18-6-8-20(9-7-18)27(30)31/h6-11,14,16,24H,3-5,12-13,15H2,1-2H3/b17-14+/t24-,26+/m0/s1
InChIKeySZZGXTZWMOEKFF-TVHYMWJVSA-N
MW449.50 g/mol
LogP5.31
Rot. Bonds6

About [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate

[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate (PubChem CID 129440503) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate
PubChem CID129440503
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)CCC/C2=C\C[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27NO6/c1-26(15-14-17-4-3-5-19-16-21(32-2)10-11-22(17)19)23(28)12-13-24(26)33-25(29)18-6-8-20(9-7-18)27(30)31/h6-11,14,16,24H,3-5,12-13,15H2,1-2H3/b17-14+/t24-,26+/m0/s1
InChIKeySZZGXTZWMOEKFF-TVHYMWJVSA-N
XLogP5.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate with MolForge

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Related Compounds

2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-propan-2-ylcyclopentane-1,3-dione
CID 165340548
[(1R,2S,5R)-5-(4-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 11143142
2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 11747642
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
CID 160596079
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
N-cyclopentyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 22010607
2-[(2E)-2-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]ethyl]-2-methylcyclohexane-1,3-dione
CID 27235123
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate?
The IUPAC name of [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate (CID 129440503) is [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate is COc1ccc2c(c1)CCC/C2=C\C[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate?
The InChIKey is SZZGXTZWMOEKFF-TVHYMWJVSA-N. The full InChI is InChI=1S/C26H27NO6/c1-26(15-14-17-4-3-5-19-16-21(32-2)10-11-22(17)19)23(28)12-13-24(26)33-25(29)18-6-8-20(9-7-18)27(30)31/h6-11,14,16,24H,3-5,12-13,15H2,1-2H3/b17-14+/t24-,26+/m0/s1.
What are the key properties of [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate?
[(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate has a molecular weight of 449.50 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-2-methyl-3-oxocyclopentyl] 4-nitrobenzoate is sourced from PubChem (CID 129440503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).