methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate

C26H34F2O2 — CID 123537616

IUPACmethyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
SMILESC=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(=O)OC)=CCC23)CC(F)CC1F
InChIInChI=1S/C26H34F2O2/c1-17(7-5-9-25(29)30-4)22-12-13-23-19(8-6-14-26(22,23)3)10-11-20-15-21(27)16-24(28)18(20)2/h5,9-12,17,21,23-24H,2,6-8,13-16H2,1,3-4H3
InChIKeyZVQKPXQXGLEAIG-UHFFFAOYSA-N
MW416.55 g/mol
LogP6.76
Rot. Bonds5

About methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate

methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate (PubChem CID 123537616) has the molecular formula C26H34F2O2 and a molecular weight of 416.55 g/mol. Its IUPAC name is methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
PubChem CID123537616
Molecular FormulaC26H34F2O2
Molecular Weight416.55 g/mol
Exact Mass416.25
IUPAC Namemethyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
SMILESC=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(=O)OC)=CCC23)CC(F)CC1F
InChIInChI=1S/C26H34F2O2/c1-17(7-5-9-25(29)30-4)22-12-13-23-19(8-6-14-26(22,23)3)10-11-20-15-21(27)16-24(28)18(20)2/h5,9-12,17,21,23-24H,2,6-8,13-16H2,1,3-4H3
InChIKeyZVQKPXQXGLEAIG-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate with MolForge

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Related Compounds

ethyl (E)-5-[(4E)-4-[(2Z)-2-(3-fluoro-5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate
CID 90121253
trans-(1R,3Z,5S)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(E,2S)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
CID 11237748
7-[(4E)-4-[(2Z)-2-(5-chloro-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloctan-3-ol
CID 90121248
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11962658
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 157267152
(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
CID 143086895
(E,7S)-7-[(4E,7aS)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol
CID 143018965
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080620
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
3-amino-5-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 123712135
2-[(E,4S)-4-[(4E,7aS)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]pent-1-enyl]-2-ethyloxirane;ethane
CID 143546106

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The IUPAC name of methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate (CID 123537616) is methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate.
What is the SMILES notation for methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The canonical SMILES for methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate is C=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(=O)OC)=CCC23)CC(F)CC1F.
What is the InChIKey of methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
The InChIKey is ZVQKPXQXGLEAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O2/c1-17(7-5-9-25(29)30-4)22-12-13-23-19(8-6-14-26(22,23)3)10-11-20-15-21(27)16-24(28)18(20)2/h5,9-12,17,21,23-24H,2,6-8,13-16H2,1,3-4H3.
What are the key properties of methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate?
methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate has a molecular weight of 416.55 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hex-2-enoate is sourced from PubChem (CID 123537616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).