ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate

C20H27NO2 — CID 5293291

IUPACethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate
SMILESCCOC(=O)/C=C1\NC2(C)CCCCC2c2c(C)ccc(C)c21
InChIInChI=1S/C20H27NO2/c1-5-23-17(22)12-16-19-14(3)10-9-13(2)18(19)15-8-6-7-11-20(15,4)21-16/h9-10,12,15,21H,5-8,11H2,1-4H3/b16-12-
InChIKeyTYUKGNSLZLNRDL-VBKFSLOCSA-N
MW313.44 g/mol
LogP4.23
Rot. Bonds2

About ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate

ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate (PubChem CID 5293291) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate
PubChem CID5293291
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Nameethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate
SMILESCCOC(=O)/C=C1\NC2(C)CCCCC2c2c(C)ccc(C)c21
InChIInChI=1S/C20H27NO2/c1-5-23-17(22)12-16-19-14(3)10-9-13(2)18(19)15-8-6-7-11-20(15,4)21-16/h9-10,12,15,21H,5-8,11H2,1-4H3/b16-12-
InChIKeyTYUKGNSLZLNRDL-VBKFSLOCSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate with MolForge

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Related Compounds

ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
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CID 57379455
ethyl 2-[(4aR,10bR)-8,9-dimethoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]acetate
CID 68629017
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CID 177428792
ethyl (2Z)-2-[(3R,3aR,6'R,7aR)-6'-(2-methoxy-5-methylphenyl)-1',7a-dimethyl-4'-oxospiro[1,3a,4,5,6,7-hexahydroindole-3,3'-cyclohexene]-2-ylidene]acetate
CID 124891614
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
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CID 101493316
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate (CID 5293291) is ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate is CCOC(=O)/C=C1\NC2(C)CCCCC2c2c(C)ccc(C)c21.
What is the InChIKey of ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate?
The InChIKey is TYUKGNSLZLNRDL-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-23-17(22)12-16-19-14(3)10-9-13(2)18(19)15-8-6-7-11-20(15,4)21-16/h9-10,12,15,21H,5-8,11H2,1-4H3/b16-12-.
What are the key properties of ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate?
ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate has a molecular weight of 313.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate is sourced from PubChem (CID 5293291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).